(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol

C25H30F2N6O2S — CID 53373760

IUPAC(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](C(C)(F)F)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C25H30F2N6O2S/c1-11-17(23-32-19-16(36-23)7-8-28-18(19)13-5-6-13)22(33-24(30-11)29-10-12-3-4-12)31-15-9-14(25(2,26)27)20(34)21(15)35/h7-8,12-15,20-21,34-35H,3-6,9-10H2,1-2H3,(H2,29,30,31,33)/t14-,15+,20+,21-/m0/s1
InChIKeyLSMBAIJITOMINN-RSMHBEIYSA-N
MW516.62 g/mol
LogP4.33
Rot. Bonds8

About (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol (PubChem CID 53373760) has the molecular formula C25H30F2N6O2S and a molecular weight of 516.62 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol
PubChem CID53373760
Molecular FormulaC25H30F2N6O2S
Molecular Weight516.62 g/mol
Exact Mass516.21
IUPAC Name(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](C(C)(F)F)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C25H30F2N6O2S/c1-11-17(23-32-19-16(36-23)7-8-28-18(19)13-5-6-13)22(33-24(30-11)29-10-12-3-4-12)31-15-9-14(25(2,26)27)20(34)21(15)35/h7-8,12-15,20-21,34-35H,3-6,9-10H2,1-2H3,(H2,29,30,31,33)/t14-,15+,20+,21-/m0/s1
InChIKeyLSMBAIJITOMINN-RSMHBEIYSA-N
XLogP4.33
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol (CID 53373760) is (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol is Cc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](C(C)(F)F)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1.
What is the InChIKey of (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol?
The InChIKey is LSMBAIJITOMINN-RSMHBEIYSA-N. The full InChI is InChI=1S/C25H30F2N6O2S/c1-11-17(23-32-19-16(36-23)7-8-28-18(19)13-5-6-13)22(33-24(30-11)29-10-12-3-4-12)31-15-9-14(25(2,26)27)20(34)21(15)35/h7-8,12-15,20-21,34-35H,3-6,9-10H2,1-2H3,(H2,29,30,31,33)/t14-,15+,20+,21-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol has a molecular weight of 516.62 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 53373760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).