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

C31H30N6O4 — CID 68763876

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

2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid (PubChem CID 68763876) has the molecular formula C31H30N6O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid
• PubChem CID: 68763876
• Molecular Formula: C31H30N6O4
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.23
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid
• SMILES: Cc1cccc(-c2nc(-c3cncc(-c4cccc(CN(CC(=O)O)C(=O)OC(C)(C)C)c4)c3)c3cc[nH]c3n2)n1
• InChI: InChI=1S/C31H30N6O4/c1-19-7-5-10-25(34-19)29-35-27(24-11-12-33-28(24)36-29)23-14-22(15-32-16-23)21-9-6-8-20(13-21)17-37(18-26(38)39)30(40)41-31(2,3)4/h5-16H,17-18H2,1-4H3,(H,38,39)(H,33,35,36)
• InChIKey: KIKNVGJKWIUEHQ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid (CID 68763876) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid is Cc1cccc(-c2nc(-c3cncc(-c4cccc(CN(CC(=O)O)C(=O)OC(C)(C)C)c4)c3)c3cc[nH]c3n2)n1.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid?

The InChIKey is KIKNVGJKWIUEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O4/c1-19-7-5-10-25(34-19)29-35-27(24-11-12-33-28(24)36-29)23-14-22(15-32-16-23)21-9-6-8-20(13-21)17-37(18-26(38)39)30(40)41-31(2,3)4/h5-16H,17-18H2,1-4H3,(H,38,39)(H,33,35,36).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid?

2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid has a molecular weight of 550.62 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 68763876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).