3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid

C27H31N7O2 — CID 175527908

IUPAC3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1c1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C27H31N7O2/c1-18(2)34-17-29-23-24(28-15-20-9-11-22(12-10-20)21-7-5-4-6-8-21)30-26(31-25(23)34)33-14-13-32(27(35)36)16-19(33)3/h4-12,17-19H,13-16H2,1-3H3,(H,35,36)(H,28,30,31)
InChIKeyMPDGOCGHRQLUJZ-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.87
Rot. Bonds6

About 3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid

3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid (PubChem CID 175527908) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid
PubChem CID175527908
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1c1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C27H31N7O2/c1-18(2)34-17-29-23-24(28-15-20-9-11-22(12-10-20)21-7-5-4-6-8-21)30-26(31-25(23)34)33-14-13-32(27(35)36)16-19(33)3/h4-12,17-19H,13-16H2,1-3H3,(H,35,36)(H,28,30,31)
InChIKeyMPDGOCGHRQLUJZ-UHFFFAOYSA-N
XLogP4.87
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid (CID 175527908) is 3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid is CC1CN(C(=O)O)CCN1c1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is MPDGOCGHRQLUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-18(2)34-17-29-23-24(28-15-20-9-11-22(12-10-20)21-7-5-4-6-8-21)30-26(31-25(23)34)33-14-13-32(27(35)36)16-19(33)3/h4-12,17-19H,13-16H2,1-3H3,(H,35,36)(H,28,30,31).
What are the key properties of 3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid?
3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 485.59 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175527908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).