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

C22H25F2N5O3S — CID 90366481

IUPAC(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol
SMILESCOc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(N[C@@H]2C[C@H](C(C)(F)F)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C22H25F2N5O3S/c1-9-14(20-28-16-13(33-20)6-7-25-15(16)10-4-5-10)19(29-21(26-9)32-3)27-12-8-11(22(2,23)24)17(30)18(12)31/h6-7,10-12,17-18,30-31H,4-5,8H2,1-3H3,(H,26,27,29)/t11-,12+,17+,18-/m0/s1
InChIKeyGCEDNMIHZFWVMH-MIFHMHLRSA-N
MW477.54 g/mol
LogP3.52
Rot. Bonds6

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

(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol (PubChem CID 90366481) has the molecular formula C22H25F2N5O3S and a molecular weight of 477.54 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol
PubChem CID90366481
Molecular FormulaC22H25F2N5O3S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Name(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol
SMILESCOc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(N[C@@H]2C[C@H](C(C)(F)F)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C22H25F2N5O3S/c1-9-14(20-28-16-13(33-20)6-7-25-15(16)10-4-5-10)19(29-21(26-9)32-3)27-12-8-11(22(2,23)24)17(30)18(12)31/h6-7,10-12,17-18,30-31H,4-5,8H2,1-3H3,(H,26,27,29)/t11-,12+,17+,18-/m0/s1
InChIKeyGCEDNMIHZFWVMH-MIFHMHLRSA-N
XLogP3.52
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-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-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol (CID 90366481) is (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol is COc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(N[C@@H]2C[C@H](C(C)(F)F)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol?
The InChIKey is GCEDNMIHZFWVMH-MIFHMHLRSA-N. The full InChI is InChI=1S/C22H25F2N5O3S/c1-9-14(20-28-16-13(33-20)6-7-25-15(16)10-4-5-10)19(29-21(26-9)32-3)27-12-8-11(22(2,23)24)17(30)18(12)31/h6-7,10-12,17-18,30-31H,4-5,8H2,1-3H3,(H,26,27,29)/t11-,12+,17+,18-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol has a molecular weight of 477.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90366481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).