N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide

C24H33N7O4S2 — CID 90366419

IUPACN-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide
SMILESCc1nc(NC2CC2)nc(N[C@@H]2C[C@H](C(C)(C)NS(C)(=O)=O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C24H33N7O4S2/c1-11-17(22-29-18-12(2)25-9-8-16(18)36-22)21(30-23(26-11)27-13-6-7-13)28-15-10-14(19(32)20(15)33)24(3,4)31-37(5,34)35/h8-9,13-15,19-20,31-33H,6-7,10H2,1-5H3,(H2,26,27,28,30)/t14-,15+,19+,20-/m0/s1
InChIKeyNIFVQQCFSAWJKC-BWMZKYQQSA-N
MW547.71 g/mol
LogP2.19
Rot. Bonds8

About N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide

N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide (PubChem CID 90366419) has the molecular formula C24H33N7O4S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide
PubChem CID90366419
Molecular FormulaC24H33N7O4S2
Molecular Weight547.71 g/mol
Exact Mass547.20
IUPAC NameN-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide
SMILESCc1nc(NC2CC2)nc(N[C@@H]2C[C@H](C(C)(C)NS(C)(=O)=O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C24H33N7O4S2/c1-11-17(22-29-18-12(2)25-9-8-16(18)36-22)21(30-23(26-11)27-13-6-7-13)28-15-10-14(19(32)20(15)33)24(3,4)31-37(5,34)35/h8-9,13-15,19-20,31-33H,6-7,10H2,1-5H3,(H2,26,27,28,30)/t14-,15+,19+,20-/m0/s1
InChIKeyNIFVQQCFSAWJKC-BWMZKYQQSA-N
XLogP2.19
TPSA162.25 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide?
The IUPAC name of N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide (CID 90366419) is N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide is Cc1nc(NC2CC2)nc(N[C@@H]2C[C@H](C(C)(C)NS(C)(=O)=O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide?
The InChIKey is NIFVQQCFSAWJKC-BWMZKYQQSA-N. The full InChI is InChI=1S/C24H33N7O4S2/c1-11-17(22-29-18-12(2)25-9-8-16(18)36-22)21(30-23(26-11)27-13-6-7-13)28-15-10-14(19(32)20(15)33)24(3,4)31-37(5,34)35/h8-9,13-15,19-20,31-33H,6-7,10H2,1-5H3,(H2,26,27,28,30)/t14-,15+,19+,20-/m0/s1.
What are the key properties of N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide?
N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide has a molecular weight of 547.71 g/mol, XLogP of 2.19, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 90366419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).