2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile

C30H30F3N7O3S — CID 90366137

IUPAC2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile
SMILESCc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CC#N)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C30H30F3N7O3S/c1-14(16-5-7-19(8-6-16)43-30(31,32)33)36-29-37-15(2)22(27(40-29)38-20-13-18(9-11-34)25(41)26(20)42)28-39-24-21(44-28)10-12-35-23(24)17-3-4-17/h5-8,10,12,14,17-18,20,25-26,41-42H,3-4,9,13H2,1-2H3,(H2,36,37,38,40)/t14-,18+,20-,25-,26+/m1/s1
InChIKeyXZWFNAPGJQHFQE-PYQRTPAMSA-N
MW625.68 g/mol
LogP5.84
Rot. Bonds9

About 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-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)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile (PubChem CID 90366137) has the molecular formula C30H30F3N7O3S and a molecular weight of 625.68 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-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)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile
PubChem CID90366137
Molecular FormulaC30H30F3N7O3S
Molecular Weight625.68 g/mol
Exact Mass625.21
IUPAC Name2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile
SMILESCc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CC#N)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C30H30F3N7O3S/c1-14(16-5-7-19(8-6-16)43-30(31,32)33)36-29-37-15(2)22(27(40-29)38-20-13-18(9-11-34)25(41)26(20)42)28-39-24-21(44-28)10-12-35-23(24)17-3-4-17/h5-8,10,12,14,17-18,20,25-26,41-42H,3-4,9,13H2,1-2H3,(H2,36,37,38,40)/t14-,18+,20-,25-,26+/m1/s1
InChIKeyXZWFNAPGJQHFQE-PYQRTPAMSA-N
XLogP5.84
TPSA149.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-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)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-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)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile (CID 90366137) is 2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-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)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-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)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile is Cc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)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)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile?
The InChIKey is XZWFNAPGJQHFQE-PYQRTPAMSA-N. The full InChI is InChI=1S/C30H30F3N7O3S/c1-14(16-5-7-19(8-6-16)43-30(31,32)33)36-29-37-15(2)22(27(40-29)38-20-13-18(9-11-34)25(41)26(20)42)28-39-24-21(44-28)10-12-35-23(24)17-3-4-17/h5-8,10,12,14,17-18,20,25-26,41-42H,3-4,9,13H2,1-2H3,(H2,36,37,38,40)/t14-,18+,20-,25-,26+/m1/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)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-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)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile has a molecular weight of 625.68 g/mol, XLogP of 5.84, 9 rotatable bonds, 4 hydrogen bond donors, and 11 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)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile is sourced from PubChem (CID 90366137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).