3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C29H29BrClN5 — CID 143440711

About 3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143440711) has the molecular formula C29H29BrClN5 and a molecular weight of 562.94 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 143440711
• Molecular Formula: C29H29BrClN5
• Molecular Weight: 562.94 g/mol
• Exact Mass: 561.13
• IUPAC Name: 3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CC1C=Cc2c(cccc2CN2CCC(Nc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)CC2)C1
• InChI: InChI=1S/C29H29BrClN5/c1-19-9-10-23-20(15-19)5-4-6-21(23)18-35-13-11-22(12-14-35)33-28-16-27(24-7-2-3-8-26(24)31)34-29-25(30)17-32-36(28)29/h2-10,16-17,19,22,33H,11-15,18H2,1H3
• InChIKey: DYGYUNWGFWVDRO-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 45.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.94
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 143440711) is 3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is CC1C=Cc2c(cccc2CN2CCC(Nc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)CC2)C1.

What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is DYGYUNWGFWVDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrClN5/c1-19-9-10-23-20(15-19)5-4-6-21(23)18-35-13-11-22(12-14-35)33-28-16-27(24-7-2-3-8-26(24)31)34-29-25(30)17-32-36(28)29/h2-10,16-17,19,22,33H,11-15,18H2,1H3.

What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 562.94 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143440711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).