5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine

C47H63ClF6N20O6S2 — CID 161123045

IUPAC5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine
SMILESC.CS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4C(F)(F)F)nc3n2CC2CC2)CC1.CS(=O)(=O)N1CCNCC1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC4CC4)c3n2)c(C(F)(F)F)n1
InChIInChI=1S/C23H29F3N10O3S.C18H18ClF3N8O.C5H12N2O2S.CH4/c1-40(37,38)35-6-4-34(5-7-35)22-29-16-19(33-8-10-39-11-9-33)31-18(32-20(16)36(22)13-14-2-3-14)15-12-28-21(27)30-17(15)23(24,25)26;19-16-25-11-14(29-3-5-31-6-4-29)27-13(28-15(11)30(16)8-9-1-2-9)10-7-24-17(23)26-12(10)18(20,21)22;1-10(8,9)7-4-2-6-3-5-7;/h12,14H,2-11,13H2,1H3,(H2,27,28,30);7,9H,1-6,8H2,(H2,23,24,26);6H,2-5H2,1H3;1H4
InChIKeyULEWGOVXARYHSB-UHFFFAOYSA-N
MW1217.73 g/mol
LogP3.48
Rot. Bonds11

About 5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine

5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine (PubChem CID 161123045) has the molecular formula C47H63ClF6N20O6S2 and a molecular weight of 1217.73 g/mol. Its IUPAC name is 5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine.

Molecular Properties

Compound Name5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine
PubChem CID161123045
Molecular FormulaC47H63ClF6N20O6S2
Molecular Weight1217.73 g/mol
Exact Mass1216.43
IUPAC Name5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine
SMILESC.CS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4C(F)(F)F)nc3n2CC2CC2)CC1.CS(=O)(=O)N1CCNCC1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC4CC4)c3n2)c(C(F)(F)F)n1
InChIInChI=1S/C23H29F3N10O3S.C18H18ClF3N8O.C5H12N2O2S.CH4/c1-40(37,38)35-6-4-34(5-7-35)22-29-16-19(33-8-10-39-11-9-33)31-18(32-20(16)36(22)13-14-2-3-14)15-12-28-21(27)30-17(15)23(24,25)26;19-16-25-11-14(29-3-5-31-6-4-29)27-13(28-15(11)30(16)8-9-1-2-9)10-7-24-17(23)26-12(10)18(20,21)22;1-10(8,9)7-4-2-6-3-5-7;/h12,14H,2-11,13H2,1H3,(H2,27,28,30);7,9H,1-6,8H2,(H2,23,24,26);6H,2-5H2,1H3;1H4
InChIKeyULEWGOVXARYHSB-UHFFFAOYSA-N
XLogP3.48
TPSA305.77 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.73
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine with MolForge

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Related Compounds

5-{9-(Cyclopropylmethyl)-8-[4-(methylsulfonyl)piperazin-1-yl]-6-morpholin-4-yl-9H-purin-2-yl}-4-(trifluoromethyl)pyrimidin-2-amine
CID 59333630
5-[9-(Cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-lambda6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 87159434
5-[9-(cyclopropylmethyl)-8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[8-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 157650645
5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 157919434
5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;5-[8-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2R)-2-methylpiperazine;5-[8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 157919435
5-[8-Chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;4-methylsulfonylpiperidine;5-[8-(4-methylsulfonylpiperidin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 158551280
tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;tert-butyl N-methyl-N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
CID 159285198
5-[8-[(3S)-3-ethyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;5-[8-[(3S)-3-ethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 159866396
5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2R)-2-methylpiperazine;5-[8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 159974982
5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 159974983
tert-butyl N-methyl-N-[5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 160276655
5-[8-Chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;2,2-dimethylpiperazine;5-[8-(3,3-dimethylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 160403861

Frequently Asked Questions

What is the IUPAC name of 5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine?
The IUPAC name of 5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine (CID 161123045) is 5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine.
What is the SMILES notation for 5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine?
The canonical SMILES for 5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine is C.CS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4C(F)(F)F)nc3n2CC2CC2)CC1.CS(=O)(=O)N1CCNCC1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC4CC4)c3n2)c(C(F)(F)F)n1.
What is the InChIKey of 5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine?
The InChIKey is ULEWGOVXARYHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N10O3S.C18H18ClF3N8O.C5H12N2O2S.CH4/c1-40(37,38)35-6-4-34(5-7-35)22-29-16-19(33-8-10-39-11-9-33)31-18(32-20(16)36(22)13-14-2-3-14)15-12-28-21(27)30-17(15)23(24,25)26;19-16-25-11-14(29-3-5-31-6-4-29)27-13(28-15(11)30(16)8-9-1-2-9)10-7-24-17(23)26-12(10)18(20,21)22;1-10(8,9)7-4-2-6-3-5-7;/h12,14H,2-11,13H2,1H3,(H2,27,28,30);7,9H,1-6,8H2,(H2,23,24,26);6H,2-5H2,1H3;1H4.
What are the key properties of 5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine?
5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine has a molecular weight of 1217.73 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine;methane;1-methylsulfonylpiperazine is sourced from PubChem (CID 161123045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).