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

C26H25N5O3 — CID 139561074

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2ccn3CC2CC2)c1
InChIInChI=1S/C26H25N5O3/c27-14-17-4-3-6-19(12-17)23-20-10-11-31(15-16-8-9-16)25(20)30-24(29-23)26(34)28-21-7-2-1-5-18(21)13-22(32)33/h1-7,10-12,16H,8-9,13-15,27H2,(H,28,34)(H,32,33)
InChIKeyLINVOARDWCAULQ-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.85
Rot. Bonds8

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

2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid (PubChem CID 139561074) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
PubChem CID139561074
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2ccn3CC2CC2)c1
InChIInChI=1S/C26H25N5O3/c27-14-17-4-3-6-19(12-17)23-20-10-11-31(15-16-8-9-16)25(20)30-24(29-23)26(34)28-21-7-2-1-5-18(21)13-22(32)33/h1-7,10-12,16H,8-9,13-15,27H2,(H,28,34)(H,32,33)
InChIKeyLINVOARDWCAULQ-UHFFFAOYSA-N
XLogP3.85
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid (CID 139561074) is 2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2ccn3CC2CC2)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The InChIKey is LINVOARDWCAULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c27-14-17-4-3-6-19(12-17)23-20-10-11-31(15-16-8-9-16)25(20)30-24(29-23)26(34)28-21-7-2-1-5-18(21)13-22(32)33/h1-7,10-12,16H,8-9,13-15,27H2,(H,28,34)(H,32,33).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid has a molecular weight of 455.52 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)phenyl]-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139561074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).