N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide

C28H29F2N7O2 — CID 11203411

About N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide (PubChem CID 11203411) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide
• PubChem CID: 11203411
• Molecular Formula: C28H29F2N7O2
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.24
• IUPAC Name: N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide
• SMILES: Cc1cc(Nc2ncnc3cnc(N(C)C)cc23)ccc1OC1CCN(C(=O)Nc2c(F)cccc2F)CC1
• InChI: InChI=1S/C28H29F2N7O2/c1-17-13-18(34-27-20-14-25(36(2)3)31-15-23(20)32-16-33-27)7-8-24(17)39-19-9-11-37(12-10-19)28(38)35-26-21(29)5-4-6-22(26)30/h4-8,13-16,19H,9-12H2,1-3H3,(H,35,38)(H,32,33,34)
• InChIKey: DIOFAGBPNISMJA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide?

The IUPAC name of N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide (CID 11203411) is N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide?

The canonical SMILES for N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide is Cc1cc(Nc2ncnc3cnc(N(C)C)cc23)ccc1OC1CCN(C(=O)Nc2c(F)cccc2F)CC1.

What is the InChIKey of N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide?

The InChIKey is DIOFAGBPNISMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-17-13-18(34-27-20-14-25(36(2)3)31-15-23(20)32-16-33-27)7-8-24(17)39-19-9-11-37(12-10-19)28(38)35-26-21(29)5-4-6-22(26)30/h4-8,13-16,19H,9-12H2,1-3H3,(H,35,38)(H,32,33,34).

What are the key properties of N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide?

N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide is sourced from PubChem (CID 11203411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).