cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine

C19H26N8 — CID 174232036

About cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine

cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine (PubChem CID 174232036) has the molecular formula C19H26N8 and a molecular weight of 366.47 g/mol. Its IUPAC name is cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine.

Molecular Properties

• Compound Name: cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine
• PubChem CID: 174232036
• Molecular Formula: C19H26N8
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.23
• IUPAC Name: cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine
• SMILES: CC(C)c1c2nc(-c3ccnc(N[C@@]4(N)CC[C@H](N)C4)n3)ccc2nn1C
• InChI: InChI=1S/C19H26N8/c1-11(2)17-16-15(26-27(17)3)5-4-13(23-16)14-7-9-22-18(24-14)25-19(21)8-6-12(20)10-19/h4-5,7,9,11-12H,6,8,10,20-21H2,1-3H3,(H,22,24,25)/t12-,19-/m0/s1
• InChIKey: HBMVNGHCZGDQRA-BUXKBTBVSA-N
• XLogP: 2.13
• TPSA: 120.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine?

The IUPAC name of cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine (CID 174232036) is cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine.

What is the SMILES notation for cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine?

The canonical SMILES for cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine is CC(C)c1c2nc(-c3ccnc(N[C@@]4(N)CC[C@H](N)C4)n3)ccc2nn1C.

What is the InChIKey of cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine?

The InChIKey is HBMVNGHCZGDQRA-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H26N8/c1-11(2)17-16-15(26-27(17)3)5-4-13(23-16)14-7-9-22-18(24-14)25-19(21)8-6-12(20)10-19/h4-5,7,9,11-12H,6,8,10,20-21H2,1-3H3,(H,22,24,25)/t12-,19-/m0/s1.

What are the key properties of cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine?

cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine has a molecular weight of 366.47 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3S)-1-N'-[4-(2-methyl-3-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclopentane-1,1,3-triamine is sourced from PubChem (CID 174232036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).