1-[(1R,2R,3S,4R)-4-[[2-(tert-butylamino)-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

C30H42N6O3S — CID 147880327

About 1-[(1R,2R,3S,4R)-4-[[2-(tert-butylamino)-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-(tert-butylamino)-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 147880327) has the molecular formula C30H42N6O3S and a molecular weight of 566.77 g/mol. Its IUPAC name is 1-[(1R,2R,3S,4R)-4-[[2-(tert-butylamino)-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-(tert-butylamino)-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: 147880327
• Molecular Formula: C30H42N6O3S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.30
• IUPAC Name: 1-[(1R,2R,3S,4R)-4-[[2-(tert-butylamino)-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(NC(C)(C)C)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/C30H42N6O3S/c1-15-21(27-34-23-20(40-27)10-11-31-22(23)16-8-9-16)26(35-28(32-15)36-30(5,6)7)33-19-13-17(24(38)25(19)39)12-18(37)14-29(2,3)4/h10-11,16-17,19,24-25,38-39H,8-9,12-14H2,1-7H3,(H2,32,33,35,36)/t17-,19+,24+,25-/m0/s1
• InChIKey: IAHYKCWNHLCFMN-XYOOIOGLSA-N
• XLogP: 5.46
• TPSA: 133.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.77
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-(tert-butylamino)-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-(tert-butylamino)-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 147880327) is 1-[(1R,2R,3S,4R)-4-[[2-(tert-butylamino)-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-(tert-butylamino)-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-(tert-butylamino)-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(NC(C)(C)C)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-(tert-butylamino)-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 IAHYKCWNHLCFMN-XYOOIOGLSA-N. The full InChI is InChI=1S/C30H42N6O3S/c1-15-21(27-34-23-20(40-27)10-11-31-22(23)16-8-9-16)26(35-28(32-15)36-30(5,6)7)33-19-13-17(24(38)25(19)39)12-18(37)14-29(2,3)4/h10-11,16-17,19,24-25,38-39H,8-9,12-14H2,1-7H3,(H2,32,33,35,36)/t17-,19+,24+,25-/m0/s1.

What are the key properties of 1-[(1R,2R,3S,4R)-4-[[2-(tert-butylamino)-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-(tert-butylamino)-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 566.77 g/mol, XLogP of 5.46, 8 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-(tert-butylamino)-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 147880327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).