N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride

C63H69Cl3F6N12O3 — CID 159818888

IUPACN-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride
SMILESC.C1CCOC1.C=CC(=O)Cl.C=CC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)F)cc1.Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)F)cc1
InChIInChI=1S/C29H28ClF3N6O.C26H26ClF3N6.C4H8O.C3H3ClO.CH4/c1-2-25(40)36-18-12-10-17(11-13-18)27(29(31,32)33)37-19-6-5-7-20(14-19)38-28-35-16-23(30)26(39-28)22-15-34-24-9-4-3-8-21(22)24;27-21-14-33-25(36-23(21)20-13-32-22-7-2-1-6-19(20)22)35-18-5-3-4-17(12-18)34-24(26(28,29)30)15-8-10-16(31)11-9-15;1-2-4-5-3-1;1-2-3(4)5;/h2-4,8-13,15-16,19-20,27,34,37H,1,5-7,14H2,(H,36,40)(H,35,38,39);1-2,6-11,13-14,17-18,24,32,34H,3-5,12,31H2,(H,33,35,36);1-4H2;2H,1H2;1H4/t19-,20+,27+;17-,18+,24+;;;/m00.../s1
InChIKeyNLYZBSPMXCHMSB-OZVMGMJLSA-N
MW1262.67 g/mol
LogP15.87
Rot. Bonds15

About N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride

N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride (PubChem CID 159818888) has the molecular formula C63H69Cl3F6N12O3 and a molecular weight of 1262.67 g/mol. Its IUPAC name is N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride.

Molecular Properties

Compound NameN-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride
PubChem CID159818888
Molecular FormulaC63H69Cl3F6N12O3
Molecular Weight1262.67 g/mol
Exact Mass1260.46
IUPAC NameN-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride
SMILESC.C1CCOC1.C=CC(=O)Cl.C=CC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)F)cc1.Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)F)cc1
InChIInChI=1S/C29H28ClF3N6O.C26H26ClF3N6.C4H8O.C3H3ClO.CH4/c1-2-25(40)36-18-12-10-17(11-13-18)27(29(31,32)33)37-19-6-5-7-20(14-19)38-28-35-16-23(30)26(39-28)22-15-34-24-9-4-3-8-21(22)24;27-21-14-33-25(36-23(21)20-13-32-22-7-2-1-6-19(20)22)35-18-5-3-4-17(12-18)34-24(26(28,29)30)15-8-10-16(31)11-9-15;1-2-4-5-3-1;1-2-3(4)5;/h2-4,8-13,15-16,19-20,27,34,37H,1,5-7,14H2,(H,36,40)(H,35,38,39);1-2,6-11,13-14,17-18,24,32,34H,3-5,12,31H2,(H,33,35,36);1-4H2;2H,1H2;1H4/t19-,20+,27+;17-,18+,24+;;;/m00.../s1
InChIKeyNLYZBSPMXCHMSB-OZVMGMJLSA-N
XLogP15.87
TPSA212.68 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001262.67
LogP ≤ 515.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride with MolForge

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Related Compounds

N-(4-((R)-1-((1S,3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexylamino)-2,2,2-trifluoroethyl)phenyl)acrylamide
CID 118034046
(E)-N-(4-((4-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidin-1-yl)methyl)phenyl)-4-(2,2,2-trifluoroacetamido)but-2-enamide
CID 118034648
(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide
CID 118426032
(E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride
CID 123684215
N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-yl]prop-2-enamide
CID 129306170
1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 129306241
1-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129306243
N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide
CID 129306244
N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]piperidin-4-yl]prop-2-enamide
CID 129306245
(E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide
CID 134560872
1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135255448
(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 135255451

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride?
The IUPAC name of N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride (CID 159818888) is N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride.
What is the SMILES notation for N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride?
The canonical SMILES for N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride is C.C1CCOC1.C=CC(=O)Cl.C=CC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)F)cc1.Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)F)cc1.
What is the InChIKey of N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride?
The InChIKey is NLYZBSPMXCHMSB-OZVMGMJLSA-N. The full InChI is InChI=1S/C29H28ClF3N6O.C26H26ClF3N6.C4H8O.C3H3ClO.CH4/c1-2-25(40)36-18-12-10-17(11-13-18)27(29(31,32)33)37-19-6-5-7-20(14-19)38-28-35-16-23(30)26(39-28)22-15-34-24-9-4-3-8-21(22)24;27-21-14-33-25(36-23(21)20-13-32-22-7-2-1-6-19(20)22)35-18-5-3-4-17(12-18)34-24(26(28,29)30)15-8-10-16(31)11-9-15;1-2-4-5-3-1;1-2-3(4)5;/h2-4,8-13,15-16,19-20,27,34,37H,1,5-7,14H2,(H,36,40)(H,35,38,39);1-2,6-11,13-14,17-18,24,32,34H,3-5,12,31H2,(H,33,35,36);1-4H2;2H,1H2;1H4/t19-,20+,27+;17-,18+,24+;;;/m00.../s1.
What are the key properties of N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride?
N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride has a molecular weight of 1262.67 g/mol, XLogP of 15.87, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride is sourced from PubChem (CID 159818888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).