2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide

C24H35N7O5S2 — CID 53374693

IUPAC2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide
SMILESCc1nc(NCCS(=O)(=O)N(C)C)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C24H35N7O5S2/c1-12-17(22-29-18-13(2)25-8-7-16(18)37-22)21(28-15-11-14(24(3,4)34)19(32)20(15)33)30-23(27-12)26-9-10-38(35,36)31(5)6/h7-8,14-15,19-20,32-34H,9-11H2,1-6H3,(H2,26,27,28,30)/t14-,15+,19+,20-/m0/s1
InChIKeyNBOATRPSZBHTKA-BWMZKYQQSA-N
MW565.72 g/mol
LogP1.36
Rot. Bonds9

About 2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide

2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide (PubChem CID 53374693) has the molecular formula C24H35N7O5S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide
PubChem CID53374693
Molecular FormulaC24H35N7O5S2
Molecular Weight565.72 g/mol
Exact Mass565.21
IUPAC Name2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide
SMILESCc1nc(NCCS(=O)(=O)N(C)C)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C24H35N7O5S2/c1-12-17(22-29-18-13(2)25-8-7-16(18)37-22)21(28-15-11-14(24(3,4)34)19(32)20(15)33)30-23(27-12)26-9-10-38(35,36)31(5)6/h7-8,14-15,19-20,32-34H,9-11H2,1-6H3,(H2,26,27,28,30)/t14-,15+,19+,20-/m0/s1
InChIKeyNBOATRPSZBHTKA-BWMZKYQQSA-N
XLogP1.36
TPSA173.69 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide (CID 53374693) is 2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide is Cc1nc(NCCS(=O)(=O)N(C)C)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 2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide?
The InChIKey is NBOATRPSZBHTKA-BWMZKYQQSA-N. The full InChI is InChI=1S/C24H35N7O5S2/c1-12-17(22-29-18-13(2)25-8-7-16(18)37-22)21(28-15-11-14(24(3,4)34)19(32)20(15)33)30-23(27-12)26-9-10-38(35,36)31(5)6/h7-8,14-15,19-20,32-34H,9-11H2,1-6H3,(H2,26,27,28,30)/t14-,15+,19+,20-/m0/s1.
What are the key properties of 2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide?
2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide has a molecular weight of 565.72 g/mol, XLogP of 1.36, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 53374693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).