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

C28H41N7O4S — CID 53374790

IUPAC(1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
SMILESCc1nc(NCC2(N(C)C)CCOCC2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C28H41N7O4S/c1-15-20(25-33-21-16(2)29-10-7-19(21)40-25)24(32-18-13-17(27(3,4)38)22(36)23(18)37)34-26(31-15)30-14-28(35(5)6)8-11-39-12-9-28/h7,10,17-18,22-23,36-38H,8-9,11-14H2,1-6H3,(H2,30,31,32,34)/t17-,18+,22+,23-/m0/s1
InChIKeyYCUUROGCWWCUHS-RBHHUKDOSA-N
MW571.75 g/mol
LogP2.58
Rot. Bonds8

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

(1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (PubChem CID 53374790) has the molecular formula C28H41N7O4S and a molecular weight of 571.75 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
PubChem CID53374790
Molecular FormulaC28H41N7O4S
Molecular Weight571.75 g/mol
Exact Mass571.29
IUPAC Name(1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
SMILESCc1nc(NCC2(N(C)C)CCOCC2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C28H41N7O4S/c1-15-20(25-33-21-16(2)29-10-7-19(21)40-25)24(32-18-13-17(27(3,4)38)22(36)23(18)37)34-26(31-15)30-14-28(35(5)6)8-11-39-12-9-28/h7,10,17-18,22-23,36-38H,8-9,11-14H2,1-6H3,(H2,30,31,32,34)/t17-,18+,22+,23-/m0/s1
InChIKeyYCUUROGCWWCUHS-RBHHUKDOSA-N
XLogP2.58
TPSA148.78 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)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-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (CID 53374790) is (1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is Cc1nc(NCC2(N(C)C)CCOCC2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The InChIKey is YCUUROGCWWCUHS-RBHHUKDOSA-N. The full InChI is InChI=1S/C28H41N7O4S/c1-15-20(25-33-21-16(2)29-10-7-19(21)40-25)24(32-18-13-17(27(3,4)38)22(36)23(18)37)34-26(31-15)30-14-28(35(5)6)8-11-39-12-9-28/h7,10,17-18,22-23,36-38H,8-9,11-14H2,1-6H3,(H2,30,31,32,34)/t17-,18+,22+,23-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol has a molecular weight of 571.75 g/mol, XLogP of 2.58, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 53374790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).