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

C25H29N7 — CID 20609822

IUPAC2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N3CCC(N)C3)nc21
InChIInChI=1S/C25H29N7/c1-17(2)32-16-28-22-23(29-25(30-24(22)32)31-13-12-21(26)15-31)27-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,16-17,21H,12-15,26H2,1-2H3,(H,27,29,30)
InChIKeyHCVOJJCMECPKGE-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.22
Rot. Bonds6

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

2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 20609822) has the molecular formula C25H29N7 and a molecular weight of 427.56 g/mol. Its IUPAC name is 2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
PubChem CID20609822
Molecular FormulaC25H29N7
Molecular Weight427.56 g/mol
Exact Mass427.25
IUPAC Name2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N3CCC(N)C3)nc21
InChIInChI=1S/C25H29N7/c1-17(2)32-16-28-22-23(29-25(30-24(22)32)31-13-12-21(26)15-31)27-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,16-17,21H,12-15,26H2,1-2H3,(H,27,29,30)
InChIKeyHCVOJJCMECPKGE-UHFFFAOYSA-N
XLogP4.22
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine (CID 20609822) is 2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N3CCC(N)C3)nc21.
What is the InChIKey of 2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is HCVOJJCMECPKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7/c1-17(2)32-16-28-22-23(29-25(30-24(22)32)31-13-12-21(26)15-31)27-14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,16-17,21H,12-15,26H2,1-2H3,(H,27,29,30).
What are the key properties of 2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 427.56 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyrrolidin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 20609822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).