2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile

C28H27F2N7O2S — CID 53373757

IUPAC2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile
SMILESCc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CC#N)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C28H27F2N7O2S/c1-13-21(27-36-23-20(40-27)8-10-32-22(23)14-5-6-14)26(35-19-11-15(7-9-31)24(38)25(19)39)37-28(34-13)33-12-16-17(29)3-2-4-18(16)30/h2-4,8,10,14-15,19,24-25,38-39H,5-7,11-12H2,1H3,(H2,33,34,35,37)/t15-,19+,24+,25-/m0/s1
InChIKeyOQMJJBNBEJDGRX-ITPZCTQZSA-N
MW563.63 g/mol
LogP4.66
Rot. Bonds8

About 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile

2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile (PubChem CID 53373757) has the molecular formula C28H27F2N7O2S and a molecular weight of 563.63 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile
PubChem CID53373757
Molecular FormulaC28H27F2N7O2S
Molecular Weight563.63 g/mol
Exact Mass563.19
IUPAC Name2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile
SMILESCc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CC#N)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C28H27F2N7O2S/c1-13-21(27-36-23-20(40-27)8-10-32-22(23)14-5-6-14)26(35-19-11-15(7-9-31)24(38)25(19)39)37-28(34-13)33-12-16-17(29)3-2-4-18(16)30/h2-4,8,10,14-15,19,24-25,38-39H,5-7,11-12H2,1H3,(H2,33,34,35,37)/t15-,19+,24+,25-/m0/s1
InChIKeyOQMJJBNBEJDGRX-ITPZCTQZSA-N
XLogP4.66
TPSA139.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile?
The IUPAC name of 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile (CID 53373757) is 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile.
What is the SMILES notation for 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile?
The canonical SMILES for 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile is Cc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CC#N)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1.
What is the InChIKey of 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile?
The InChIKey is OQMJJBNBEJDGRX-ITPZCTQZSA-N. The full InChI is InChI=1S/C28H27F2N7O2S/c1-13-21(27-36-23-20(40-27)8-10-32-22(23)14-5-6-14)26(35-19-11-15(7-9-31)24(38)25(19)39)37-28(34-13)33-12-16-17(29)3-2-4-18(16)30/h2-4,8,10,14-15,19,24-25,38-39H,5-7,11-12H2,1H3,(H2,33,34,35,37)/t15-,19+,24+,25-/m0/s1.
What are the key properties of 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile?
2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile has a molecular weight of 563.63 g/mol, XLogP of 4.66, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile is sourced from PubChem (CID 53373757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).