2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide

C27H26F2N6O2 — CID 145371358

About 2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide

2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide (PubChem CID 145371358) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide
• PubChem CID: 145371358
• Molecular Formula: C27H26F2N6O2
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.21
• IUPAC Name: 2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide
• SMILES: COc1ncc(NC(=O)Cc2ccc(-c3cnc(Nc4ccn(C5CC5)c4)nc3)cc2)cc1C(C)(F)F
• InChI: InChI=1S/C27H26F2N6O2/c1-27(28,29)23-12-21(15-30-25(23)37-2)33-24(36)11-17-3-5-18(6-4-17)19-13-31-26(32-14-19)34-20-9-10-35(16-20)22-7-8-22/h3-6,9-10,12-16,22H,7-8,11H2,1-2H3,(H,33,36)(H,31,32,34)
• InChIKey: SOWGERYILJEJOU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide?

The IUPAC name of 2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide (CID 145371358) is 2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide?

The canonical SMILES for 2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide is COc1ncc(NC(=O)Cc2ccc(-c3cnc(Nc4ccn(C5CC5)c4)nc3)cc2)cc1C(C)(F)F.

What is the InChIKey of 2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide?

The InChIKey is SOWGERYILJEJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-27(28,29)23-12-21(15-30-25(23)37-2)33-24(36)11-17-3-5-18(6-4-17)19-13-31-26(32-14-19)34-20-9-10-35(16-20)22-7-8-22/h3-6,9-10,12-16,22H,7-8,11H2,1-2H3,(H,33,36)(H,31,32,34).

What are the key properties of 2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide?

2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide has a molecular weight of 504.54 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide is sourced from PubChem (CID 145371358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).