[(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid

C20H25N7O2 — CID 174232050

About [(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid

[(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid (PubChem CID 174232050) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is [(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid
• PubChem CID: 174232050
• Molecular Formula: C20H25N7O2
• Molecular Weight: 395.47 g/mol
• Exact Mass: 395.21
• IUPAC Name: [(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid
• SMILES: CC(C)c1c2cc(-c3ccnc(N[C@H]4CC[C@H](NC(=O)O)C4)n3)cnc2nn1C
• InChI: InChI=1S/C20H25N7O2/c1-11(2)17-15-8-12(10-22-18(15)26-27(17)3)16-6-7-21-19(25-16)23-13-4-5-14(9-13)24-20(28)29/h6-8,10-11,13-14,24H,4-5,9H2,1-3H3,(H,28,29)(H,21,23,25)/t13-,14-/m0/s1
• InChIKey: CYAAUEOSFONFPH-KBPBESRZSA-N
• XLogP: 3.15
• TPSA: 117.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid?

The IUPAC name of [(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid (CID 174232050) is [(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid.

What is the SMILES notation for [(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid?

The canonical SMILES for [(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid is CC(C)c1c2cc(-c3ccnc(N[C@H]4CC[C@H](NC(=O)O)C4)n3)cnc2nn1C.

What is the InChIKey of [(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid?

The InChIKey is CYAAUEOSFONFPH-KBPBESRZSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-11(2)17-15-8-12(10-22-18(15)26-27(17)3)16-6-7-21-19(25-16)23-13-4-5-14(9-13)24-20(28)29/h6-8,10-11,13-14,24H,4-5,9H2,1-3H3,(H,28,29)(H,21,23,25)/t13-,14-/m0/s1.

What are the key properties of [(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid?

[(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid has a molecular weight of 395.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S)-3-[[4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamic acid is sourced from PubChem (CID 174232050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).