propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate

C25H32N6O4S — CID 90366085

IUPACpropan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate
SMILESCc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](C(=O)OC(C)C)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C25H32N6O4S/c1-11(2)35-24(34)15-9-16(21(33)20(15)32)29-22-18(12(3)28-25(31-22)27-10-14-5-6-14)23-30-19-13(4)26-8-7-17(19)36-23/h7-8,11,14-16,20-21,32-33H,5-6,9-10H2,1-4H3,(H2,27,28,29,31)/t15-,16+,20+,21-/m0/s1
InChIKeyYBUOWAJOXHXRSP-HDIOYNLWSA-N
MW512.64 g/mol
LogP3.06
Rot. Bonds8

About propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate

propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate (PubChem CID 90366085) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate
PubChem CID90366085
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC Namepropan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate
SMILESCc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](C(=O)OC(C)C)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C25H32N6O4S/c1-11(2)35-24(34)15-9-16(21(33)20(15)32)29-22-18(12(3)28-25(31-22)27-10-14-5-6-14)23-30-19-13(4)26-8-7-17(19)36-23/h7-8,11,14-16,20-21,32-33H,5-6,9-10H2,1-4H3,(H2,27,28,29,31)/t15-,16+,20+,21-/m0/s1
InChIKeyYBUOWAJOXHXRSP-HDIOYNLWSA-N
XLogP3.06
TPSA142.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate?
The IUPAC name of propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate (CID 90366085) is propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate.
What is the SMILES notation for propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate?
The canonical SMILES for propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate is Cc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](C(=O)OC(C)C)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate?
The InChIKey is YBUOWAJOXHXRSP-HDIOYNLWSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-11(2)35-24(34)15-9-16(21(33)20(15)32)29-22-18(12(3)28-25(31-22)27-10-14-5-6-14)23-30-19-13(4)26-8-7-17(19)36-23/h7-8,11,14-16,20-21,32-33H,5-6,9-10H2,1-4H3,(H2,27,28,29,31)/t15-,16+,20+,21-/m0/s1.
What are the key properties of propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate?
propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate has a molecular weight of 512.64 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 90366085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).