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

C31H42N6O3S — CID 147178943

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

1-[(1R,2R,3S,4R)-4-[[2-(cyclobutylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-4,4-dimethylpentan-2-one (PubChem CID 147178943) has the molecular formula C31H42N6O3S and a molecular weight of 578.78 g/mol. Its IUPAC name is 1-[(1R,2R,3S,4R)-4-[[2-(cyclobutylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-4,4-dimethylpentan-2-one.

Molecular Properties

• Compound Name: 1-[(1R,2R,3S,4R)-4-[[2-(cyclobutylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-4,4-dimethylpentan-2-one
• PubChem CID: 147178943
• Molecular Formula: C31H42N6O3S
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.30
• IUPAC Name: 1-[(1R,2R,3S,4R)-4-[[2-(cyclobutylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-4,4-dimethylpentan-2-one
• SMILES: Cc1nc(NCC2CCC2)nc(N[C@@H]2C[C@H](CC(=O)CC(C)(C)C)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
• InChI: InChI=1S/C31H42N6O3S/c1-16-23(29-36-25-22(41-29)10-11-32-24(25)18-8-9-18)28(37-30(34-16)33-15-17-6-5-7-17)35-21-13-19(26(39)27(21)40)12-20(38)14-31(2,3)4/h10-11,17-19,21,26-27,39-40H,5-9,12-15H2,1-4H3,(H2,33,34,35,37)/t19-,21+,26+,27-/m0/s1
• InChIKey: BZERROJEMNALFP-BFPLWUPNSA-N
• XLogP: 5.46
• TPSA: 133.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[(1R,2R,3S,4R)-4-[[2-(cyclobutylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-4,4-dimethylpentan-2-one (CID 147178943) is 1-[(1R,2R,3S,4R)-4-[[2-(cyclobutylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-4,4-dimethylpentan-2-one.

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

The canonical SMILES for 1-[(1R,2R,3S,4R)-4-[[2-(cyclobutylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-4,4-dimethylpentan-2-one is Cc1nc(NCC2CCC2)nc(N[C@@H]2C[C@H](CC(=O)CC(C)(C)C)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1.

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

The InChIKey is BZERROJEMNALFP-BFPLWUPNSA-N. The full InChI is InChI=1S/C31H42N6O3S/c1-16-23(29-36-25-22(41-29)10-11-32-24(25)18-8-9-18)28(37-30(34-16)33-15-17-6-5-7-17)35-21-13-19(26(39)27(21)40)12-20(38)14-31(2,3)4/h10-11,17-19,21,26-27,39-40H,5-9,12-15H2,1-4H3,(H2,33,34,35,37)/t19-,21+,26+,27-/m0/s1.

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

1-[(1R,2R,3S,4R)-4-[[2-(cyclobutylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-4,4-dimethylpentan-2-one has a molecular weight of 578.78 g/mol, XLogP of 5.46, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R,3S,4R)-4-[[2-(cyclobutylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-4,4-dimethylpentan-2-one is sourced from PubChem (CID 147178943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).