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

C22H19N5O3 — CID 139560811

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3[nH]ccc23)c1
InChIInChI=1S/C22H19N5O3/c23-12-13-4-3-6-15(10-13)19-16-8-9-24-20(16)27-21(26-19)22(30)25-17-7-2-1-5-14(17)11-18(28)29/h1-10H,11-12,23H2,(H,25,30)(H,28,29)(H,24,26,27)
InChIKeyPVOFKKZWDREJGX-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.96
Rot. Bonds6

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

2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid (PubChem CID 139560811) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
PubChem CID139560811
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3[nH]ccc23)c1
InChIInChI=1S/C22H19N5O3/c23-12-13-4-3-6-15(10-13)19-16-8-9-24-20(16)27-21(26-19)22(30)25-17-7-2-1-5-14(17)11-18(28)29/h1-10H,11-12,23H2,(H,25,30)(H,28,29)(H,24,26,27)
InChIKeyPVOFKKZWDREJGX-UHFFFAOYSA-N
XLogP2.96
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid (CID 139560811) is 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3[nH]ccc23)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The InChIKey is PVOFKKZWDREJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c23-12-13-4-3-6-15(10-13)19-16-8-9-24-20(16)27-21(26-19)22(30)25-17-7-2-1-5-14(17)11-18(28)29/h1-10H,11-12,23H2,(H,25,30)(H,28,29)(H,24,26,27).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid has a molecular weight of 401.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139560811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).