N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide

C29H33ClFN5O2 — CID 23725298

About N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide

N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide (PubChem CID 23725298) has the molecular formula C29H33ClFN5O2 and a molecular weight of 538.07 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
• PubChem CID: 23725298
• Molecular Formula: C29H33ClFN5O2
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N(CCCN)[C@@H](c2cc3c(Cl)c(C)nn3c(=O)n2Cc2ccccc2)C(C)C)cc1F
• InChI: InChI=1S/C29H33ClFN5O2/c1-18(2)27(34(14-8-13-32)28(37)22-12-11-19(3)23(31)15-22)25-16-24-26(30)20(4)33-36(24)29(38)35(25)17-21-9-6-5-7-10-21/h5-7,9-12,15-16,18,27H,8,13-14,17,32H2,1-4H3/t27-/m1/s1
• InChIKey: XMAHWBCWNUPKIF-HHHXNRCGSA-N
• XLogP: 5.14
• TPSA: 85.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?

The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide (CID 23725298) is N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide.

What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?

The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)[C@@H](c2cc3c(Cl)c(C)nn3c(=O)n2Cc2ccccc2)C(C)C)cc1F.

What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?

The InChIKey is XMAHWBCWNUPKIF-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33ClFN5O2/c1-18(2)27(34(14-8-13-32)28(37)22-12-11-19(3)23(31)15-22)25-16-24-26(30)20(4)33-36(24)29(38)35(25)17-21-9-6-5-7-10-21/h5-7,9-12,15-16,18,27H,8,13-14,17,32H2,1-4H3/t27-/m1/s1.

What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide?

N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide has a molecular weight of 538.07 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 23725298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).