2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid

C23H23N5O2 — CID 69235434

IUPAC2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid
SMILESCC(Nc1ncnc2[nH]c(-c3ccc(CNCC(=O)O)cc3)cc12)c1ccccc1
InChIInChI=1S/C23H23N5O2/c1-15(17-5-3-2-4-6-17)27-22-19-11-20(28-23(19)26-14-25-22)18-9-7-16(8-10-18)12-24-13-21(29)30/h2-11,14-15,24H,12-13H2,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeyCKKPAQPGHFVBCP-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.97
Rot. Bonds8

About 2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid

2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid (PubChem CID 69235434) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid
PubChem CID69235434
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid
SMILESCC(Nc1ncnc2[nH]c(-c3ccc(CNCC(=O)O)cc3)cc12)c1ccccc1
InChIInChI=1S/C23H23N5O2/c1-15(17-5-3-2-4-6-17)27-22-19-11-20(28-23(19)26-14-25-22)18-9-7-16(8-10-18)12-24-13-21(29)30/h2-11,14-15,24H,12-13H2,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeyCKKPAQPGHFVBCP-UHFFFAOYSA-N
XLogP3.97
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide
CID 72553944
6-[4-(methylaminomethyl)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10155284
6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid
CID 69234296
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
CID 57401512
7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid
CID 91261960
6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid
CID 69234374
N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174456325
N-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide
CID 24900445
methyl 4-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]butanoate
CID 69234366
N-(1-phenylethyl)-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69232929
6-[4-(2-aminoethoxy)phenyl]-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69235426
2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanol
CID 59756713

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid (CID 69235434) is 2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid is CC(Nc1ncnc2[nH]c(-c3ccc(CNCC(=O)O)cc3)cc12)c1ccccc1.
What is the InChIKey of 2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid?
The InChIKey is CKKPAQPGHFVBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15(17-5-3-2-4-6-17)27-22-19-11-20(28-23(19)26-14-25-22)18-9-7-16(8-10-18)12-24-13-21(29)30/h2-11,14-15,24H,12-13H2,1H3,(H,29,30)(H2,25,26,27,28).
What are the key properties of 2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid?
2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid has a molecular weight of 401.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 69235434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).