N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine

C30H34ClN9O — CID 52942747

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine (PubChem CID 52942747) has the molecular formula C30H34ClN9O and a molecular weight of 572.12 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine
• PubChem CID: 52942747
• Molecular Formula: C30H34ClN9O
• Molecular Weight: 572.12 g/mol
• Exact Mass: 571.26
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine
• SMILES: Cc1cc(Nc2nc3cccc(Cl)c3o2)ccc1-c1nn(C2CCC(N3CCN(C)CC3)CC2)c2ncnc(N)c12
• InChI: InChI=1S/C30H34ClN9O/c1-18-16-19(35-30-36-24-5-3-4-23(31)27(24)41-30)6-11-22(18)26-25-28(32)33-17-34-29(25)40(37-26)21-9-7-20(8-10-21)39-14-12-38(2)13-15-39/h3-6,11,16-17,20-21H,7-10,12-15H2,1-2H3,(H,35,36)(H2,32,33,34)
• InChIKey: FYSLYZBOZFMTDD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 114.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.12
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine?

The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine (CID 52942747) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine is Cc1cc(Nc2nc3cccc(Cl)c3o2)ccc1-c1nn(C2CCC(N3CCN(C)CC3)CC2)c2ncnc(N)c12.

What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine?

The InChIKey is FYSLYZBOZFMTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN9O/c1-18-16-19(35-30-36-24-5-3-4-23(31)27(24)41-30)6-11-22(18)26-25-28(32)33-17-34-29(25)40(37-26)21-9-7-20(8-10-21)39-14-12-38(2)13-15-39/h3-6,11,16-17,20-21H,7-10,12-15H2,1-2H3,(H,35,36)(H2,32,33,34).

What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine has a molecular weight of 572.12 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylphenyl]-7-chloro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 52942747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).