methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate

C28H27FN6O3 — CID 168929736

About methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate

methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate (PubChem CID 168929736) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate
• PubChem CID: 168929736
• Molecular Formula: C28H27FN6O3
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.21
• IUPAC Name: methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate
• SMILES: COC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)F)c4)ccc3C)nc(C)n2)ccn1
• InChI: InChI=1S/C28H27FN6O3/c1-16-6-7-20(34-26(36)19-9-10-30-24(12-19)28(3,4)29)14-21(16)23-15-22(32-17(2)33-23)18-8-11-31-25(13-18)35-27(37)38-5/h6-15H,1-5H3,(H,34,36)(H,31,35,37)
• InChIKey: LZEFWSJYMLFGNI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate (CID 168929736) is methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate.

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

The canonical SMILES for methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)F)c4)ccc3C)nc(C)n2)ccn1.

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

The InChIKey is LZEFWSJYMLFGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-16-6-7-20(34-26(36)19-9-10-30-24(12-19)28(3,4)29)14-21(16)23-15-22(32-17(2)33-23)18-8-11-31-25(13-18)35-27(37)38-5/h6-15H,1-5H3,(H,34,36)(H,31,35,37).

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

methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate has a molecular weight of 514.56 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 168929736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).