N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine

C22H30BrClN8 — CID 67160572

About N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine

N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine (PubChem CID 67160572) has the molecular formula C22H30BrClN8 and a molecular weight of 521.90 g/mol. Its IUPAC name is N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
• PubChem CID: 67160572
• Molecular Formula: C22H30BrClN8
• Molecular Weight: 521.90 g/mol
• Exact Mass: 520.15
• IUPAC Name: N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
• SMILES: Cc1c(NCCN(C)C(C)C)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
• InChI: InChI=1S/C22H30BrClN8/c1-14(2)30(4)6-5-25-17-11-16(24)12-18(15(17)3)31-7-9-32(10-8-31)22-19-20(23)28-29-21(19)26-13-27-22/h11-14,25H,5-10H2,1-4H3,(H,26,27,28,29)
• InChIKey: IBCUWWNXHJWZJO-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.90
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine?

The IUPAC name of N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine (CID 67160572) is N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine.

What is the SMILES notation for N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine?

The canonical SMILES for N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine is Cc1c(NCCN(C)C(C)C)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.

What is the InChIKey of N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine?

The InChIKey is IBCUWWNXHJWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrClN8/c1-14(2)30(4)6-5-25-17-11-16(24)12-18(15(17)3)31-7-9-32(10-8-31)22-19-20(23)28-29-21(19)26-13-27-22/h11-14,25H,5-10H2,1-4H3,(H,26,27,28,29).

What are the key properties of N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine?

N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 521.90 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 67160572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).