4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide

C27H29N9O — CID 167564889

About 4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide

4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide (PubChem CID 167564889) has the molecular formula C27H29N9O and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide
• PubChem CID: 167564889
• Molecular Formula: C27H29N9O
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.25
• IUPAC Name: 4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(NC(=O)N5CCN(C)CC5)cc4)n3)n2)n1
• InChI: InChI=1S/C27H29N9O/c1-19-4-3-5-22(30-19)26-29-13-11-24(34-26)32-23-10-12-28-25(33-23)18-20-6-8-21(9-7-20)31-27(37)36-16-14-35(2)15-17-36/h3-13H,14-18H2,1-2H3,(H,31,37)(H,28,29,32,33,34)
• InChIKey: FDJKQBLNVWWBLO-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 112.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide (CID 167564889) is 4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(NC(=O)N5CCN(C)CC5)cc4)n3)n2)n1.

What is the InChIKey of 4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide?

The InChIKey is FDJKQBLNVWWBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O/c1-19-4-3-5-22(30-19)26-29-13-11-24(34-26)32-23-10-12-28-25(33-23)18-20-6-8-21(9-7-20)31-27(37)36-16-14-35(2)15-17-36/h3-13H,14-18H2,1-2H3,(H,31,37)(H,28,29,32,33,34).

What are the key properties of 4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide?

4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 167564889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).