methyl 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]carbamate

C25H33N7O4S — CID 90366422

IUPACmethyl 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]carbamate
SMILESCOC(=O)NC(C)(C)[C@H]1C[C@@H](Nc2nc(NC3CC3)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H33N7O4S/c1-11-17(22-30-18-12(2)26-9-8-16(18)37-22)21(31-23(27-11)28-13-6-7-13)29-15-10-14(19(33)20(15)34)25(3,4)32-24(35)36-5/h8-9,13-15,19-20,33-34H,6-7,10H2,1-5H3,(H,32,35)(H2,27,28,29,31)/t14-,15+,19+,20-/m0/s1
InChIKeyKGCXVCKKNKUWBU-BWMZKYQQSA-N
MW527.65 g/mol
LogP3.00
Rot. Bonds7

About methyl 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]carbamate

methyl 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]carbamate (PubChem CID 90366422) has the molecular formula C25H33N7O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is methyl 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]carbamate.

Molecular Properties

Compound Namemethyl 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]carbamate
PubChem CID90366422
Molecular FormulaC25H33N7O4S
Molecular Weight527.65 g/mol
Exact Mass527.23
IUPAC Namemethyl 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]carbamate
SMILESCOC(=O)NC(C)(C)[C@H]1C[C@@H](Nc2nc(NC3CC3)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H33N7O4S/c1-11-17(22-30-18-12(2)26-9-8-16(18)37-22)21(31-23(27-11)28-13-6-7-13)29-15-10-14(19(33)20(15)34)25(3,4)32-24(35)36-5/h8-9,13-15,19-20,33-34H,6-7,10H2,1-5H3,(H,32,35)(H2,27,28,29,31)/t14-,15+,19+,20-/m0/s1
InChIKeyKGCXVCKKNKUWBU-BWMZKYQQSA-N
XLogP3.00
TPSA154.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze methyl 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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]carbamate?
The IUPAC name of methyl 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]carbamate (CID 90366422) is methyl 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]carbamate.
What is the SMILES notation for methyl 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]carbamate?
The canonical SMILES for methyl 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]carbamate is COC(=O)NC(C)(C)[C@H]1C[C@@H](Nc2nc(NC3CC3)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl 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]carbamate?
The InChIKey is KGCXVCKKNKUWBU-BWMZKYQQSA-N. The full InChI is InChI=1S/C25H33N7O4S/c1-11-17(22-30-18-12(2)26-9-8-16(18)37-22)21(31-23(27-11)28-13-6-7-13)29-15-10-14(19(33)20(15)34)25(3,4)32-24(35)36-5/h8-9,13-15,19-20,33-34H,6-7,10H2,1-5H3,(H,32,35)(H2,27,28,29,31)/t14-,15+,19+,20-/m0/s1.
What are the key properties of methyl 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]carbamate?
methyl 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]carbamate has a molecular weight of 527.65 g/mol, XLogP of 3.00, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]carbamate is sourced from PubChem (CID 90366422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).