2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine

C26H31N7 — CID 174206898

IUPAC2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCC1CN(c2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C(C)C)c3n2)CCN1
InChIInChI=1S/C26H31N7/c1-18(2)33-17-29-23-24(30-26(31-25(23)33)32-14-13-27-19(3)16-32)28-15-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-12,17-19,27H,13-16H2,1-3H3,(H,28,30,31)
InChIKeyPJJVFMLFQRVBAR-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.48
Rot. Bonds6

About 2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine

2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 174206898) has the molecular formula C26H31N7 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
PubChem CID174206898
Molecular FormulaC26H31N7
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCC1CN(c2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C(C)C)c3n2)CCN1
InChIInChI=1S/C26H31N7/c1-18(2)33-17-29-23-24(30-26(31-25(23)33)32-14-13-27-19(3)16-32)28-15-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-12,17-19,27H,13-16H2,1-3H3,(H,28,30,31)
InChIKeyPJJVFMLFQRVBAR-UHFFFAOYSA-N
XLogP4.48
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid
CID 175527908
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
CID 117081135
2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 177372356
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
CID 117081191
butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220788
2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane
CID 142220807
2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 58803013
2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol
CID 71579158
2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609885
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
(E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
CID 155542199

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine (CID 174206898) is 2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine is CC1CN(c2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C(C)C)c3n2)CCN1.
What is the InChIKey of 2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is PJJVFMLFQRVBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7/c1-18(2)33-17-29-23-24(30-26(31-25(23)33)32-14-13-27-19(3)16-32)28-15-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-12,17-19,27H,13-16H2,1-3H3,(H,28,30,31).
What are the key properties of 2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 441.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 174206898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).