(2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid

C23H22N6O4 — CID 163321785

IUPAC(2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid
SMILESNc1nc(Oc2ccc(NC(=O)N[C@@H](CCc3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
InChIInChI=1S/C23H22N6O4/c24-22-28-19-17(12-13-25-19)20(29-22)33-16-9-7-15(8-10-16)26-23(32)27-18(21(30)31)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,18H,6,11H2,(H,30,31)(H2,26,27,32)(H3,24,25,28,29)/t18-/m0/s1
InChIKeyPCOWASOBSDEANU-SFHVURJKSA-N
MW446.47 g/mol
LogP3.54
Rot. Bonds8

About (2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid

(2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid (PubChem CID 163321785) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid
PubChem CID163321785
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name(2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid
SMILESNc1nc(Oc2ccc(NC(=O)N[C@@H](CCc3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
InChIInChI=1S/C23H22N6O4/c24-22-28-19-17(12-13-25-19)20(29-22)33-16-9-7-15(8-10-16)26-23(32)27-18(21(30)31)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,18H,6,11H2,(H,30,31)(H2,26,27,32)(H3,24,25,28,29)/t18-/m0/s1
InChIKeyPCOWASOBSDEANU-SFHVURJKSA-N
XLogP3.54
TPSA155.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid 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 (2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid (CID 163321785) is (2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid is Nc1nc(Oc2ccc(NC(=O)N[C@@H](CCc3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid?
The InChIKey is PCOWASOBSDEANU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22N6O4/c24-22-28-19-17(12-13-25-19)20(29-22)33-16-9-7-15(8-10-16)26-23(32)27-18(21(30)31)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,18H,6,11H2,(H,30,31)(H2,26,27,32)(H3,24,25,28,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid?
(2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid has a molecular weight of 446.47 g/mol, XLogP of 3.54, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 163321785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).