(2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

C74H87ClF13N23O4 — CID 161109201

IUPAC(2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
SMILESCC(C)(Nc1ccnc(-c2ccc3nccnc3c2)n1)C(=O)NCC(F)(F)F.CC(C)(Nc1nc(-c2ccc3nccnc3c2)ncc1F)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ccc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2ccc3nccnc3c2)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H19ClF3N5O.C19H19F3N6O.C18H16F4N6O.C18H17F3N6O.8H2/c1-10(2)16(18(29)26-9-19(21,22)23)27-15-5-6-24-17(28-15)13-8-25-14-4-3-11(20)7-12(13)14;1-11(2)16(18(29)26-10-19(20,21)22)27-15-5-6-25-17(28-15)12-3-4-13-14(9-12)24-8-7-23-13;1-17(2,16(29)26-9-18(20,21)22)28-15-11(19)8-25-14(27-15)10-3-4-12-13(7-10)24-6-5-23-12;1-17(2,16(28)25-10-18(19,20)21)27-14-5-6-24-15(26-14)11-3-4-12-13(9-11)23-8-7-22-12;;;;;;;;/h3-8,10,16,25H,9H2,1-2H3,(H,26,29)(H,24,27,28);3-9,11,16H,10H2,1-2H3,(H,26,29)(H,25,27,28);3-8H,9H2,1-2H3,(H,26,29)(H,25,27,28);3-9H,10H2,1-2H3,(H,25,28)(H,24,26,27);8*1H/t2*16-;;;;;;;;;;/m11........../s1
InChIKeyUJLWJRAAGKKDNH-WONBAPSOSA-N
MW1645.09 g/mol
LogP15.61
Rot. Bonds22

About (2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

(2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (PubChem CID 161109201) has the molecular formula C74H87ClF13N23O4 and a molecular weight of 1645.09 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
PubChem CID161109201
Molecular FormulaC74H87ClF13N23O4
Molecular Weight1645.09 g/mol
Exact Mass1643.68
IUPAC Name(2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
SMILESCC(C)(Nc1ccnc(-c2ccc3nccnc3c2)n1)C(=O)NCC(F)(F)F.CC(C)(Nc1nc(-c2ccc3nccnc3c2)ncc1F)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ccc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2ccc3nccnc3c2)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H19ClF3N5O.C19H19F3N6O.C18H16F4N6O.C18H17F3N6O.8H2/c1-10(2)16(18(29)26-9-19(21,22)23)27-15-5-6-24-17(28-15)13-8-25-14-4-3-11(20)7-12(13)14;1-11(2)16(18(29)26-10-19(20,21)22)27-15-5-6-25-17(28-15)12-3-4-13-14(9-12)24-8-7-23-13;1-17(2,16(29)26-9-18(20,21)22)28-15-11(19)8-25-14(27-15)10-3-4-12-13(7-10)24-6-5-23-12;1-17(2,16(28)25-10-18(19,20)21)27-14-5-6-24-15(26-14)11-3-4-12-13(9-11)23-8-7-22-12;;;;;;;;/h3-8,10,16,25H,9H2,1-2H3,(H,26,29)(H,24,27,28);3-9,11,16H,10H2,1-2H3,(H,26,29)(H,25,27,28);3-8H,9H2,1-2H3,(H,26,29)(H,25,27,28);3-9H,10H2,1-2H3,(H,25,28)(H,24,26,27);8*1H/t2*16-;;;;;;;;;;/m11........../s1
InChIKeyUJLWJRAAGKKDNH-WONBAPSOSA-N
XLogP15.61
TPSA360.77 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001645.09
LogP ≤ 515.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze (2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen with MolForge

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Related Compounds

(2R)-2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59374551
methyl 4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 87326959
1-[4-[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 87328956
[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid
CID 87328986
[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 87329108
[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 87329227
N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
CID 87329232
[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 87329287
[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclobutylmethanone;2,2,2-trifluoroacetic acid
CID 87329307
[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]-methylcarbamic acid;2,2,2-trifluoroacetic acid
CID 87346746
[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 87346791
N-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]acetamide;2,2,2-trifluoroacetic acid
CID 87346827

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (CID 161109201) is (2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is CC(C)(Nc1ccnc(-c2ccc3nccnc3c2)n1)C(=O)NCC(F)(F)F.CC(C)(Nc1nc(-c2ccc3nccnc3c2)ncc1F)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ccc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2ccc3nccnc3c2)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The InChIKey is UJLWJRAAGKKDNH-WONBAPSOSA-N. The full InChI is InChI=1S/C19H19ClF3N5O.C19H19F3N6O.C18H16F4N6O.C18H17F3N6O.8H2/c1-10(2)16(18(29)26-9-19(21,22)23)27-15-5-6-24-17(28-15)13-8-25-14-4-3-11(20)7-12(13)14;1-11(2)16(18(29)26-10-19(20,21)22)27-15-5-6-25-17(28-15)12-3-4-13-14(9-12)24-8-7-23-13;1-17(2,16(29)26-9-18(20,21)22)28-15-11(19)8-25-14(27-15)10-3-4-12-13(7-10)24-6-5-23-12;1-17(2,16(28)25-10-18(19,20)21)27-14-5-6-24-15(26-14)11-3-4-12-13(9-11)23-8-7-22-12;;;;;;;;/h3-8,10,16,25H,9H2,1-2H3,(H,26,29)(H,24,27,28);3-9,11,16H,10H2,1-2H3,(H,26,29)(H,25,27,28);3-8H,9H2,1-2H3,(H,26,29)(H,25,27,28);3-9H,10H2,1-2H3,(H,25,28)(H,24,26,27);8*1H/t2*16-;;;;;;;;;;/m11........../s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
(2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen has a molecular weight of 1645.09 g/mol, XLogP of 15.61, 22 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-chloro-1H-indol-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[(5-fluoro-2-quinoxalin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinoxalin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 161109201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).