[(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol

C18H24ClN5OS — CID 88566321

IUPAC[(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCNc1nc(Cl)c(-c2ccc(SC)nc2C)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIInChI=1S/C18H24ClN5OS/c1-10-13(6-7-14(21-10)26-3)15-16(19)23-18(20-2)24-17(15)22-12-5-4-11(8-12)9-25/h6-7,11-12,25H,4-5,8-9H2,1-3H3,(H2,20,22,23,24)/t11-,12+/m1/s1
InChIKeyVTSKJODWNJVDBQ-NEPJUHHUSA-N
MW393.94 g/mol
LogP3.84
Rot. Bonds6

About [(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 88566321) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is [(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID88566321
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC Name[(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCNc1nc(Cl)c(-c2ccc(SC)nc2C)c(N[C@H]2CC[C@@H](CO)C2)n1
InChIInChI=1S/C18H24ClN5OS/c1-10-13(6-7-14(21-10)26-3)15-16(19)23-18(20-2)24-17(15)22-12-5-4-11(8-12)9-25/h6-7,11-12,25H,4-5,8-9H2,1-3H3,(H2,20,22,23,24)/t11-,12+/m1/s1
InChIKeyVTSKJODWNJVDBQ-NEPJUHHUSA-N
XLogP3.84
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 88566321) is [(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol is CNc1nc(Cl)c(-c2ccc(SC)nc2C)c(N[C@H]2CC[C@@H](CO)C2)n1.
What is the InChIKey of [(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is VTSKJODWNJVDBQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H24ClN5OS/c1-10-13(6-7-14(21-10)26-3)15-16(19)23-18(20-2)24-17(15)22-12-5-4-11(8-12)9-25/h6-7,11-12,25H,4-5,8-9H2,1-3H3,(H2,20,22,23,24)/t11-,12+/m1/s1.
What are the key properties of [(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 393.94 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[6-chloro-2-(methylamino)-5-(2-methyl-6-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 88566321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).