methyl N-[4-[3-[2-methyl-5-[[2-(2-methylbut-3-yn-2-yl)pyridine-4-carbonyl]amino]-3-pyridinyl]phenyl]pyrimidin-2-yl]carbamate

C29H26N6O3 — CID 168930347

About methyl N-[4-[3-[2-methyl-5-[[2-(2-methylbut-3-yn-2-yl)pyridine-4-carbonyl]amino]-3-pyridinyl]phenyl]pyrimidin-2-yl]carbamate

methyl N-[4-[3-[2-methyl-5-[[2-(2-methylbut-3-yn-2-yl)pyridine-4-carbonyl]amino]-3-pyridinyl]phenyl]pyrimidin-2-yl]carbamate (PubChem CID 168930347) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is methyl N-[4-[3-[2-methyl-5-[[2-(2-methylbut-3-yn-2-yl)pyridine-4-carbonyl]amino]-3-pyridinyl]phenyl]pyrimidin-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-[2-methyl-5-[[2-(2-methylbut-3-yn-2-yl)pyridine-4-carbonyl]amino]-3-pyridinyl]phenyl]pyrimidin-2-yl]carbamate
• PubChem CID: 168930347
• Molecular Formula: C29H26N6O3
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.21
• IUPAC Name: methyl N-[4-[3-[2-methyl-5-[[2-(2-methylbut-3-yn-2-yl)pyridine-4-carbonyl]amino]-3-pyridinyl]phenyl]pyrimidin-2-yl]carbamate
• SMILES: C#CC(C)(C)c1cc(C(=O)Nc2cnc(C)c(-c3cccc(-c4ccnc(NC(=O)OC)n4)c3)c2)ccn1
• InChI: InChI=1S/C29H26N6O3/c1-6-29(3,4)25-15-21(10-12-30-25)26(36)33-22-16-23(18(2)32-17-22)19-8-7-9-20(14-19)24-11-13-31-27(34-24)35-28(37)38-5/h1,7-17H,2-5H3,(H,33,36)(H,31,34,35,37)
• InChIKey: FGYCWBPOZOFCCN-UHFFFAOYSA-N
• XLogP: 5.25
• 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	506.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[4-[3-[2-methyl-5-[[2-(2-methylbut-3-yn-2-yl)pyridine-4-carbonyl]amino]-3-pyridinyl]phenyl]pyrimidin-2-yl]carbamate (CID 168930347) is methyl N-[4-[3-[2-methyl-5-[[2-(2-methylbut-3-yn-2-yl)pyridine-4-carbonyl]amino]-3-pyridinyl]phenyl]pyrimidin-2-yl]carbamate.

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

The canonical SMILES for methyl N-[4-[3-[2-methyl-5-[[2-(2-methylbut-3-yn-2-yl)pyridine-4-carbonyl]amino]-3-pyridinyl]phenyl]pyrimidin-2-yl]carbamate is C#CC(C)(C)c1cc(C(=O)Nc2cnc(C)c(-c3cccc(-c4ccnc(NC(=O)OC)n4)c3)c2)ccn1.

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

The InChIKey is FGYCWBPOZOFCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-6-29(3,4)25-15-21(10-12-30-25)26(36)33-22-16-23(18(2)32-17-22)19-8-7-9-20(14-19)24-11-13-31-27(34-24)35-28(37)38-5/h1,7-17H,2-5H3,(H,33,36)(H,31,34,35,37).

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

methyl N-[4-[3-[2-methyl-5-[[2-(2-methylbut-3-yn-2-yl)pyridine-4-carbonyl]amino]-3-pyridinyl]phenyl]pyrimidin-2-yl]carbamate has a molecular weight of 506.57 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-[2-methyl-5-[[2-(2-methylbut-3-yn-2-yl)pyridine-4-carbonyl]amino]-3-pyridinyl]phenyl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 168930347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).