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

C19H21ClN6OS — CID 88566287

IUPAC[(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(-c2nccs2)ccc1-c1c(Cl)nc(N)nc1N[C@H]1CC[C@@H](CO)C1
InChIInChI=1S/C19H21ClN6OS/c1-10-13(4-5-14(23-10)18-22-6-7-28-18)15-16(20)25-19(21)26-17(15)24-12-3-2-11(8-12)9-27/h4-7,11-12,27H,2-3,8-9H2,1H3,(H3,21,24,25,26)/t11-,12+/m1/s1
InChIKeyQDBVNMBASNITBI-NEPJUHHUSA-N
MW416.94 g/mol
LogP3.78
Rot. Bonds5

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

[(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 88566287) has the molecular formula C19H21ClN6OS and a molecular weight of 416.94 g/mol. Its IUPAC name is [(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID88566287
Molecular FormulaC19H21ClN6OS
Molecular Weight416.94 g/mol
Exact Mass416.12
IUPAC Name[(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(-c2nccs2)ccc1-c1c(Cl)nc(N)nc1N[C@H]1CC[C@@H](CO)C1
InChIInChI=1S/C19H21ClN6OS/c1-10-13(4-5-14(23-10)18-22-6-7-28-18)15-16(20)25-19(21)26-17(15)24-12-3-2-11(8-12)9-27/h4-7,11-12,27H,2-3,8-9H2,1H3,(H3,21,24,25,26)/t11-,12+/m1/s1
InChIKeyQDBVNMBASNITBI-NEPJUHHUSA-N
XLogP3.78
TPSA109.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.94
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 88566287) is [(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(-c2nccs2)ccc1-c1c(Cl)nc(N)nc1N[C@H]1CC[C@@H](CO)C1.
What is the InChIKey of [(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is QDBVNMBASNITBI-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H21ClN6OS/c1-10-13(4-5-14(23-10)18-22-6-7-28-18)15-16(20)25-19(21)26-17(15)24-12-3-2-11(8-12)9-27/h4-7,11-12,27H,2-3,8-9H2,1H3,(H3,21,24,25,26)/t11-,12+/m1/s1.
What are the key properties of [(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 416.94 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[2-amino-6-chloro-5-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 88566287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).