1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one

C38H65ClN6O — CID 123442777

About 1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one

1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one (PubChem CID 123442777) has the molecular formula C38H65ClN6O and a molecular weight of 657.43 g/mol. Its IUPAC name is 1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one.

Molecular Properties

• Compound Name: 1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one
• PubChem CID: 123442777
• Molecular Formula: C38H65ClN6O
• Molecular Weight: 657.43 g/mol
• Exact Mass: 656.49
• IUPAC Name: 1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one
• SMILES: CCCC(C)(CCCC(C)Cl)CCCC(C)(C)CCCC(C)C(=O)N1CCCCC1c1cc2nc(N3CCC(N)C3)c(C)cn2n1
• InChI: InChI=1S/C38H65ClN6O/c1-8-18-38(7,21-12-15-30(4)39)22-13-20-37(5,6)19-11-14-28(2)36(46)44-23-10-9-16-33(44)32-25-34-41-35(29(3)26-45(34)42-32)43-24-17-31(40)27-43/h25-26,28,30-31,33H,8-24,27,40H2,1-7H3
• InChIKey: HUOPXHWSKMWEAV-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 79.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.43
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one?

The IUPAC name of 1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one (CID 123442777) is 1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one.

What is the SMILES notation for 1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one?

The canonical SMILES for 1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one is CCCC(C)(CCCC(C)Cl)CCCC(C)(C)CCCC(C)C(=O)N1CCCCC1c1cc2nc(N3CCC(N)C3)c(C)cn2n1.

What is the InChIKey of 1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one?

The InChIKey is HUOPXHWSKMWEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65ClN6O/c1-8-18-38(7,21-12-15-30(4)39)22-13-20-37(5,6)19-11-14-28(2)36(46)44-23-10-9-16-33(44)32-25-34-41-35(29(3)26-45(34)42-32)43-24-17-31(40)27-43/h25-26,28,30-31,33H,8-24,27,40H2,1-7H3.

What are the key properties of 1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one?

1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one has a molecular weight of 657.43 g/mol, XLogP of 9.24, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-14-chloro-2,6,6,10-tetramethyl-10-propylpentadecan-1-one is sourced from PubChem (CID 123442777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).