methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate

C28H25N7O3 — CID 168929287

About methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate

methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate (PubChem CID 168929287) has the molecular formula C28H25N7O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate
• PubChem CID: 168929287
• Molecular Formula: C28H25N7O3
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.20
• IUPAC Name: methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate
• SMILES: COC(=O)Nc1cc(-c2cncc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)ccc3C)c2)ncn1
• InChI: InChI=1S/C28H25N7O3/c1-17-5-6-21(34-26(36)18-7-8-31-24(10-18)28(2,3)15-29)11-22(17)19-9-20(14-30-13-19)23-12-25(33-16-32-23)35-27(37)38-4/h5-14,16H,1-4H3,(H,34,36)(H,32,33,35,37)
• InChIKey: IPXRXJUEYQSVDI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 142.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate?

The IUPAC name of methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate (CID 168929287) is methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate.

What is the SMILES notation for methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate?

The canonical SMILES for methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate is COC(=O)Nc1cc(-c2cncc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)ccc3C)c2)ncn1.

What is the InChIKey of methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate?

The InChIKey is IPXRXJUEYQSVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3/c1-17-5-6-21(34-26(36)18-7-8-31-24(10-18)28(2,3)15-29)11-22(17)19-9-20(14-30-13-19)23-12-25(33-16-32-23)35-27(37)38-4/h5-14,16H,1-4H3,(H,34,36)(H,32,33,35,37).

What are the key properties of methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate?

methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate has a molecular weight of 507.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 168929287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).