1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one

C25H32N6O4 — CID 158993047

About 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one

1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one (PubChem CID 158993047) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
• PubChem CID: 158993047
• Molecular Formula: C25H32N6O4
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.25
• IUPAC Name: 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
• SMILES: CNc1cc(Nc2cccn([C@H]3CC[C@H]3O)c2=O)nc2c(C(=O)C[C@@H]3CCC[C@@H](OC)C3)cnn12
• InChI: InChI=1S/C25H32N6O4/c1-26-23-13-22(28-18-7-4-10-30(25(18)34)19-8-9-20(19)32)29-24-17(14-27-31(23)24)21(33)12-15-5-3-6-16(11-15)35-2/h4,7,10,13-16,19-20,26,32H,3,5-6,8-9,11-12H2,1-2H3,(H,28,29)/t15-,16-,19+,20-/m1/s1
• InChIKey: VCJBIZKHZCLFCS-YAJHFMINSA-N
• XLogP: 3.15
• TPSA: 122.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?

The IUPAC name of 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one (CID 158993047) is 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one.

What is the SMILES notation for 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?

The canonical SMILES for 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one is CNc1cc(Nc2cccn([C@H]3CC[C@H]3O)c2=O)nc2c(C(=O)C[C@@H]3CCC[C@@H](OC)C3)cnn12.

What is the InChIKey of 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?

The InChIKey is VCJBIZKHZCLFCS-YAJHFMINSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-26-23-13-22(28-18-7-4-10-30(25(18)34)19-8-9-20(19)32)29-24-17(14-27-31(23)24)21(33)12-15-5-3-6-16(11-15)35-2/h4,7,10,13-16,19-20,26,32H,3,5-6,8-9,11-12H2,1-2H3,(H,28,29)/t15-,16-,19+,20-/m1/s1.

What are the key properties of 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?

1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one has a molecular weight of 480.57 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R)-2-hydroxycyclobutyl]-3-[[3-[2-[(1R,3R)-3-methoxycyclohexyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one is sourced from PubChem (CID 158993047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).