[(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol

C24H24F2N6OS — CID 70643650

IUPAC[(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NCc2c(F)cccc2F)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2cnccc2s1
InChIInChI=1S/C24H24F2N6OS/c1-13-21(23-31-19-11-27-8-7-20(19)34-23)22(30-15-6-5-14(9-15)12-33)32-24(29-13)28-10-16-17(25)3-2-4-18(16)26/h2-4,7-8,11,14-15,33H,5-6,9-10,12H2,1H3,(H2,28,29,30,32)/t14-,15+/m1/s1
InChIKeyZZQDBGDUVAHHAF-CABCVRRESA-N
MW482.56 g/mol
LogP4.92
Rot. Bonds7

About [(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 70643650) has the molecular formula C24H24F2N6OS and a molecular weight of 482.56 g/mol. Its IUPAC name is [(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID70643650
Molecular FormulaC24H24F2N6OS
Molecular Weight482.56 g/mol
Exact Mass482.17
IUPAC Name[(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NCc2c(F)cccc2F)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2cnccc2s1
InChIInChI=1S/C24H24F2N6OS/c1-13-21(23-31-19-11-27-8-7-20(19)34-23)22(30-15-6-5-14(9-15)12-33)32-24(29-13)28-10-16-17(25)3-2-4-18(16)26/h2-4,7-8,11,14-15,33H,5-6,9-10,12H2,1H3,(H2,28,29,30,32)/t14-,15+/m1/s1
InChIKeyZZQDBGDUVAHHAF-CABCVRRESA-N
XLogP4.92
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 70643650) is [(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(NCc2c(F)cccc2F)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2cnccc2s1.
What is the InChIKey of [(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is ZZQDBGDUVAHHAF-CABCVRRESA-N. The full InChI is InChI=1S/C24H24F2N6OS/c1-13-21(23-31-19-11-27-8-7-20(19)34-23)22(30-15-6-5-14(9-15)12-33)32-24(29-13)28-10-16-17(25)3-2-4-18(16)26/h2-4,7-8,11,14-15,33H,5-6,9-10,12H2,1H3,(H2,28,29,30,32)/t14-,15+/m1/s1.
What are the key properties of [(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 482.56 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 70643650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).