2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid

C26H22N6O2 — CID 68937731

IUPAC2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid
SMILESCc1cccc(-c2nc(-c3cncc(-c4ccc(CNCC(=O)O)cc4)c3)c3cc[nH]c3n2)n1
InChIInChI=1S/C26H22N6O2/c1-16-3-2-4-22(30-16)26-31-24(21-9-10-29-25(21)32-26)20-11-19(13-28-14-20)18-7-5-17(6-8-18)12-27-15-23(33)34/h2-11,13-14,27H,12,15H2,1H3,(H,33,34)(H,29,31,32)
InChIKeyPIMASRUZLJHZPG-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.23
Rot. Bonds7

About 2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid

2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid (PubChem CID 68937731) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid
PubChem CID68937731
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid
SMILESCc1cccc(-c2nc(-c3cncc(-c4ccc(CNCC(=O)O)cc4)c3)c3cc[nH]c3n2)n1
InChIInChI=1S/C26H22N6O2/c1-16-3-2-4-22(30-16)26-31-24(21-9-10-29-25(21)32-26)20-11-19(13-28-14-20)18-7-5-17(6-8-18)12-27-15-23(33)34/h2-11,13-14,27H,12,15H2,1H3,(H,33,34)(H,29,31,32)
InChIKeyPIMASRUZLJHZPG-UHFFFAOYSA-N
XLogP4.23
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid (CID 68937731) is 2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid is Cc1cccc(-c2nc(-c3cncc(-c4ccc(CNCC(=O)O)cc4)c3)c3cc[nH]c3n2)n1.
What is the InChIKey of 2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid?
The InChIKey is PIMASRUZLJHZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-16-3-2-4-22(30-16)26-31-24(21-9-10-29-25(21)32-26)20-11-19(13-28-14-20)18-7-5-17(6-8-18)12-27-15-23(33)34/h2-11,13-14,27H,12,15H2,1H3,(H,33,34)(H,29,31,32).
What are the key properties of 2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid?
2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid has a molecular weight of 450.50 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 68937731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).