2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H42ClN9O — CID 146579966

About 2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146579966) has the molecular formula C27H42ClN9O and a molecular weight of 544.15 g/mol. Its IUPAC name is 2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146579966
• Molecular Formula: C27H42ClN9O
• Molecular Weight: 544.15 g/mol
• Exact Mass: 543.32
• IUPAC Name: 2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCN(c2cc(N)ncc2NC(=O)c2c(N)nn3c2NC(C2CCCCCCCCC2)C(Cl)C3)CC1
• InChI: InChI=1S/C27H42ClN9O/c1-35-11-13-36(14-12-35)21-15-22(29)31-16-20(21)32-27(38)23-25(30)34-37-17-19(28)24(33-26(23)37)18-9-7-5-3-2-4-6-8-10-18/h15-16,18-19,24,33H,2-14,17H2,1H3,(H2,29,31)(H2,30,34)(H,32,38)
• InChIKey: IXBGYWVJBBNMTJ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 130.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.15
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146579966) is 2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(c2cc(N)ncc2NC(=O)c2c(N)nn3c2NC(C2CCCCCCCCC2)C(Cl)C3)CC1.

What is the InChIKey of 2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IXBGYWVJBBNMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42ClN9O/c1-35-11-13-36(14-12-35)21-15-22(29)31-16-20(21)32-27(38)23-25(30)34-37-17-19(28)24(33-26(23)37)18-9-7-5-3-2-4-6-8-10-18/h15-16,18-19,24,33H,2-14,17H2,1H3,(H2,29,31)(H2,30,34)(H,32,38).

What are the key properties of 2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 544.15 g/mol, XLogP of 3.99, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[6-amino-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-chloro-5-cyclodecyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146579966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).