5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid

C24H24N4O2 — CID 57267154

IUPAC5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid
SMILESCc1nc(NC(CCCC(=O)O)c2ccccc2)c2[nH]c(-c3ccccc3)cc2n1
InChIInChI=1S/C24H24N4O2/c1-16-25-21-15-20(18-11-6-3-7-12-18)27-23(21)24(26-16)28-19(13-8-14-22(29)30)17-9-4-2-5-10-17/h2-7,9-12,15,19,27H,8,13-14H2,1H3,(H,29,30)(H,25,26,28)
InChIKeyFGGWTAYFCAQKGP-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.34
Rot. Bonds8

About 5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid

5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid (PubChem CID 57267154) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid
PubChem CID57267154
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid
SMILESCc1nc(NC(CCCC(=O)O)c2ccccc2)c2[nH]c(-c3ccccc3)cc2n1
InChIInChI=1S/C24H24N4O2/c1-16-25-21-15-20(18-11-6-3-7-12-18)27-23(21)24(26-16)28-19(13-8-14-22(29)30)17-9-4-2-5-10-17/h2-7,9-12,15,19,27H,8,13-14H2,1H3,(H,29,30)(H,25,26,28)
InChIKeyFGGWTAYFCAQKGP-UHFFFAOYSA-N
XLogP5.34
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid?
The IUPAC name of 5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid (CID 57267154) is 5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid is Cc1nc(NC(CCCC(=O)O)c2ccccc2)c2[nH]c(-c3ccccc3)cc2n1.
What is the InChIKey of 5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid?
The InChIKey is FGGWTAYFCAQKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-16-25-21-15-20(18-11-6-3-7-12-18)27-23(21)24(26-16)28-19(13-8-14-22(29)30)17-9-4-2-5-10-17/h2-7,9-12,15,19,27H,8,13-14H2,1H3,(H,29,30)(H,25,26,28).
What are the key properties of 5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid?
5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid has a molecular weight of 400.48 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 57267154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).