6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one

C29H34ClFN8OS — CID 154981080

IUPAC6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one
SMILESCc1nc(NSc2ccccc2Cl)ccc1-c1nc2cnc(NC3CCC(N(C)C)C(F)C3)nc2n(C(C)C)c1=O
InChIInChI=1S/C29H34ClFN8OS/c1-16(2)39-27-22(15-32-29(36-27)34-18-10-12-23(38(4)5)21(31)14-18)35-26(28(39)40)19-11-13-25(33-17(19)3)37-41-24-9-7-6-8-20(24)30/h6-9,11,13,15-16,18,21,23H,10,12,14H2,1-5H3,(H,33,37)(H,32,34,36)
InChIKeyKKCJMCIXASQZAE-UHFFFAOYSA-N
MW597.16 g/mol
LogP6.14
Rot. Bonds8

About 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one

6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one (PubChem CID 154981080) has the molecular formula C29H34ClFN8OS and a molecular weight of 597.16 g/mol. Its IUPAC name is 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one.

Molecular Properties

Compound Name6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one
PubChem CID154981080
Molecular FormulaC29H34ClFN8OS
Molecular Weight597.16 g/mol
Exact Mass596.22
IUPAC Name6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one
SMILESCc1nc(NSc2ccccc2Cl)ccc1-c1nc2cnc(NC3CCC(N(C)C)C(F)C3)nc2n(C(C)C)c1=O
InChIInChI=1S/C29H34ClFN8OS/c1-16(2)39-27-22(15-32-29(36-27)34-18-10-12-23(38(4)5)21(31)14-18)35-26(28(39)40)19-11-13-25(33-17(19)3)37-41-24-9-7-6-8-20(24)30/h6-9,11,13,15-16,18,21,23H,10,12,14H2,1-5H3,(H,33,37)(H,32,34,36)
InChIKeyKKCJMCIXASQZAE-UHFFFAOYSA-N
XLogP6.14
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.16
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-(6-(3-chloro-4-fluorobenzylamino)-3-oxo-2-(pyridin-3-yl)pyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24829560
N-(2-(2-(3,4-dichlorobenzylamino)-7-oxo-6-(pyridin-3-yl)pteridin-8(7H)-yl)ethyl)acetamide
CID 25093806
6-(4-Chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one
CID 3234121
6-(4-Chlorophenyl)-8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpteridin-7-one
CID 3234391
N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide
CID 71602460
N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
CID 71603238
6-(4-Chlorophenyl)-8-phenyl-2-piperazin-1-ylpteridin-7-one
CID 3233557
6-(4-Chlorophenyl)-8-(2-phenylethyl)-2-piperazin-1-ylpteridin-7-one
CID 3235119
6-(4-Chlorophenyl)-2-(ethylamino)-8-phenylpteridin-7-one
CID 3235360
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
CID 18967388
N-[2-[2-[(4-fluorophenyl)methylamino]-7-oxo-6-pyridin-3-ylpteridin-8-yl]ethyl]acetamide
CID 25093805
N-[2-[2-[(4-fluorophenyl)methylamino]-7-oxo-6-pyridin-3-yl-8H-pteridin-4-yl]ethyl]acetamide
CID 68543306

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one?
The IUPAC name of 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one (CID 154981080) is 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one.
What is the SMILES notation for 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one?
The canonical SMILES for 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one is Cc1nc(NSc2ccccc2Cl)ccc1-c1nc2cnc(NC3CCC(N(C)C)C(F)C3)nc2n(C(C)C)c1=O.
What is the InChIKey of 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one?
The InChIKey is KKCJMCIXASQZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN8OS/c1-16(2)39-27-22(15-32-29(36-27)34-18-10-12-23(38(4)5)21(31)14-18)35-26(28(39)40)19-11-13-25(33-17(19)3)37-41-24-9-7-6-8-20(24)30/h6-9,11,13,15-16,18,21,23H,10,12,14H2,1-5H3,(H,33,37)(H,32,34,36).
What are the key properties of 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one?
6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one has a molecular weight of 597.16 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(2-chlorophenyl)sulfanylamino]-2-methyl-3-pyridinyl]-2-[[4-(dimethylamino)-3-fluorocyclohexyl]amino]-8-propan-2-ylpteridin-7-one is sourced from PubChem (CID 154981080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).