1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one

C31H40N6O3S — CID 159200796

About 1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one

1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one (PubChem CID 159200796) has the molecular formula C31H40N6O3S and a molecular weight of 576.77 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one
• PubChem CID: 159200796
• Molecular Formula: C31H40N6O3S
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.29
• IUPAC Name: 1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one
• SMILES: Cc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](CC(=O)CC3CCCC3)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
• InChI: InChI=1S/C31H40N6O3S/c1-16-24(30-36-26-23(41-30)10-11-32-25(26)19-8-9-19)29(37-31(34-16)33-15-18-6-7-18)35-22-14-20(27(39)28(22)40)13-21(38)12-17-4-2-3-5-17/h10-11,17-20,22,27-28,39-40H,2-9,12-15H2,1H3,(H2,33,34,35,37)/t20-,22+,27+,28-/m0/s1
• InChIKey: KPGLMIRDIGQIHK-LGNTYQEESA-N
• XLogP: 5.22
• TPSA: 133.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one?

The IUPAC name of 1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one (CID 159200796) is 1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one.

What is the SMILES notation for 1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one?

The canonical SMILES for 1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one is Cc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](CC(=O)CC3CCCC3)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1.

What is the InChIKey of 1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one?

The InChIKey is KPGLMIRDIGQIHK-LGNTYQEESA-N. The full InChI is InChI=1S/C31H40N6O3S/c1-16-24(30-36-26-23(41-30)10-11-32-25(26)19-8-9-19)29(37-31(34-16)33-15-18-6-7-18)35-22-14-20(27(39)28(22)40)13-21(38)12-17-4-2-3-5-17/h10-11,17-20,22,27-28,39-40H,2-9,12-15H2,1H3,(H2,33,34,35,37)/t20-,22+,27+,28-/m0/s1.

What are the key properties of 1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one?

1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one has a molecular weight of 576.77 g/mol, XLogP of 5.22, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one is sourced from PubChem (CID 159200796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).