(1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C28H38N6O4S — CID 90366440

IUPAC(1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC2(O)CCCC2)nc(N[C@@H]2C[C@H](C3(O)CCCC3)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C28H38N6O4S/c1-15-20(25-33-21-16(2)29-12-7-19(21)39-25)24(34-26(31-15)30-14-27(37)8-3-4-9-27)32-18-13-17(22(35)23(18)36)28(38)10-5-6-11-28/h7,12,17-18,22-23,35-38H,3-6,8-11,13-14H2,1-2H3,(H2,30,31,32,34)/t17-,18+,22+,23-/m0/s1
InChIKeyAZZWYQRUFXSCCZ-RBHHUKDOSA-N
MW554.72 g/mol
LogP3.31
Rot. Bonds7

About (1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

(1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 90366440) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID90366440
Molecular FormulaC28H38N6O4S
Molecular Weight554.72 g/mol
Exact Mass554.27
IUPAC Name(1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC2(O)CCCC2)nc(N[C@@H]2C[C@H](C3(O)CCCC3)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C28H38N6O4S/c1-15-20(25-33-21-16(2)29-12-7-19(21)39-25)24(34-26(31-15)30-14-27(37)8-3-4-9-27)32-18-13-17(22(35)23(18)36)28(38)10-5-6-11-28/h7,12,17-18,22-23,35-38H,3-6,8-11,13-14H2,1-2H3,(H2,30,31,32,34)/t17-,18+,22+,23-/m0/s1
InChIKeyAZZWYQRUFXSCCZ-RBHHUKDOSA-N
XLogP3.31
TPSA156.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 90366440) is (1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCC2(O)CCCC2)nc(N[C@@H]2C[C@H](C3(O)CCCC3)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is AZZWYQRUFXSCCZ-RBHHUKDOSA-N. The full InChI is InChI=1S/C28H38N6O4S/c1-15-20(25-33-21-16(2)29-12-7-19(21)39-25)24(34-26(31-15)30-14-27(37)8-3-4-9-27)32-18-13-17(22(35)23(18)36)28(38)10-5-6-11-28/h7,12,17-18,22-23,35-38H,3-6,8-11,13-14H2,1-2H3,(H2,30,31,32,34)/t17-,18+,22+,23-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 554.72 g/mol, XLogP of 3.31, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 90366440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).