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

C30H28N6O2 — CID 122316756

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

2-ethoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-carboxamide (PubChem CID 122316756) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-ethoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 2-ethoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-carboxamide
• PubChem CID: 122316756
• Molecular Formula: C30H28N6O2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-ethoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-carboxamide
• SMILES: CCOc1ccc2ccccc2c1C(=O)Nc1ccc(Nc2cc(Nc3cc(C)ccn3)nc(C)n2)cc1
• InChI: InChI=1S/C30H28N6O2/c1-4-38-25-14-9-21-7-5-6-8-24(21)29(25)30(37)35-23-12-10-22(11-13-23)34-27-18-28(33-20(3)32-27)36-26-17-19(2)15-16-31-26/h5-18H,4H2,1-3H3,(H,35,37)(H2,31,32,33,34,36)
• InChIKey: CMTLHEZTOPJQSD-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-ethoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-carboxamide (CID 122316756) is 2-ethoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-carboxamide.

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

The canonical SMILES for 2-ethoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-carboxamide is CCOc1ccc2ccccc2c1C(=O)Nc1ccc(Nc2cc(Nc3cc(C)ccn3)nc(C)n2)cc1.

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

The InChIKey is CMTLHEZTOPJQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-4-38-25-14-9-21-7-5-6-8-24(21)29(25)30(37)35-23-12-10-22(11-13-23)34-27-18-28(33-20(3)32-27)36-26-17-19(2)15-16-31-26/h5-18H,4H2,1-3H3,(H,35,37)(H2,31,32,33,34,36).

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

2-ethoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 122316756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).