2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid

C23H20N4O3 — CID 158598041

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2C=CC3)c1
InChIInChI=1S/C23H20N4O3/c24-13-14-5-3-7-16(11-14)21-17-8-4-10-19(17)25-22(27-21)23(30)26-18-9-2-1-6-15(18)12-20(28)29/h1-9,11H,10,12-13,24H2,(H,26,30)(H,28,29)
InChIKeyWIAUCVGLVOMSCP-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.05
Rot. Bonds6

About 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid (PubChem CID 158598041) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
PubChem CID158598041
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2C=CC3)c1
InChIInChI=1S/C23H20N4O3/c24-13-14-5-3-7-16(11-14)21-17-8-4-10-19(17)25-22(27-21)23(30)26-18-9-2-1-6-15(18)12-20(28)29/h1-9,11H,10,12-13,24H2,(H,26,30)(H,28,29)
InChIKeyWIAUCVGLVOMSCP-UHFFFAOYSA-N
XLogP3.05
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71624844
(2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44528028
2-(4-(5-Allyl-6-methyl-2-m-tolylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54584101
2-(4-(5-Allyl-6-methyl-2-phenylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54586014
Methyl 2-(3-((N-(3-(2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)propyl)-2-(dimethylamino)acetamido)methyl)phenyl)acetate
CID 42614031
Methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate
CID 42614034
2-[2-[[4-[3-(Aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
CID 139559987
2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid
CID 139560408
2-[2-[[4-[3-(Aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
CID 139560609
2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
CID 139560811
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate
CID 139561064
2-[2-[[4-[3-(Aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
CID 139561074

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid (CID 158598041) is 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2C=CC3)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The InChIKey is WIAUCVGLVOMSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c24-13-14-5-3-7-16(11-14)21-17-8-4-10-19(17)25-22(27-21)23(30)26-18-9-2-1-6-15(18)12-20(28)29/h1-9,11H,10,12-13,24H2,(H,26,30)(H,28,29).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid has a molecular weight of 400.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 158598041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).