2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C27H26N6O2 — CID 91521412

IUPAC2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-n2cc3ccccc3c2O)c1=O
InChIInChI=1S/C27H26N6O2/c1-32-26(35)24(33-17-20-9-5-6-10-22(20)25(33)34)23(19-11-13-29-14-12-19)31-27(32)30-16-21(28)15-18-7-3-2-4-8-18/h2-14,17,21,34H,15-16,28H2,1H3,(H,30,31)/t21-/m0/s1
InChIKeyTXJBDKJDMBFQLL-NRFANRHFSA-N
MW466.55 g/mol
LogP3.47
Rot. Bonds7

About 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 91521412) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID91521412
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-n2cc3ccccc3c2O)c1=O
InChIInChI=1S/C27H26N6O2/c1-32-26(35)24(33-17-20-9-5-6-10-22(20)25(33)34)23(19-11-13-29-14-12-19)31-27(32)30-16-21(28)15-18-7-3-2-4-8-18/h2-14,17,21,34H,15-16,28H2,1H3,(H,30,31)/t21-/m0/s1
InChIKeyTXJBDKJDMBFQLL-NRFANRHFSA-N
XLogP3.47
TPSA110.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 91521412) is 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-n2cc3ccccc3c2O)c1=O.
What is the InChIKey of 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is TXJBDKJDMBFQLL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-32-26(35)24(33-17-20-9-5-6-10-22(20)25(33)34)23(19-11-13-29-14-12-19)31-27(32)30-16-21(28)15-18-7-3-2-4-8-18/h2-14,17,21,34H,15-16,28H2,1H3,(H,30,31)/t21-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 466.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-(1-hydroxyisoindol-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 91521412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).