3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide

C36H41Br2N13O — CID 90826163

About 3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide

3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 90826163) has the molecular formula C36H41Br2N13O and a molecular weight of 831.62 g/mol. Its IUPAC name is 3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide
• PubChem CID: 90826163
• Molecular Formula: C36H41Br2N13O
• Molecular Weight: 831.62 g/mol
• Exact Mass: 829.19
• IUPAC Name: 3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide
• SMILES: Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12.CNC(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
• InChI: InChI=1S/C19H22BrN7O.C17H19BrN6/c1-21-19(28)26-7-4-14(5-8-26)16-9-17(23-11-13-3-2-6-22-10-13)27-18(25-16)15(20)12-24-27;18-14-11-22-24-16(21-10-12-2-1-5-20-9-12)8-15(23-17(14)24)13-3-6-19-7-4-13/h2-3,6,9-10,12,14,23H,4-5,7-8,11H2,1H3,(H,21,28);1-2,5,8-9,11,13,19,21H,3-4,6-7,10H2
• InChIKey: BSQUMNIREWFRGT-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 154.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide?

The IUPAC name of 3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide (CID 90826163) is 3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for 3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide?

The canonical SMILES for 3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide is Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12.CNC(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.

What is the InChIKey of 3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide?

The InChIKey is BSQUMNIREWFRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN7O.C17H19BrN6/c1-21-19(28)26-7-4-14(5-8-26)16-9-17(23-11-13-3-2-6-22-10-13)27-18(25-16)15(20)12-24-27;18-14-11-22-24-16(21-10-12-2-1-5-20-9-12)8-15(23-17(14)24)13-3-6-19-7-4-13/h2-3,6,9-10,12,14,23H,4-5,7-8,11H2,1H3,(H,21,28);1-2,5,8-9,11,13,19,21H,3-4,6-7,10H2.

What are the key properties of 3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide?

3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 831.62 g/mol, XLogP of 5.98, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 90826163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).