N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide

C26H22Cl2F2N6O2 — CID 139395987

About N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide

N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide (PubChem CID 139395987) has the molecular formula C26H22Cl2F2N6O2 and a molecular weight of 559.40 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide
• PubChem CID: 139395987
• Molecular Formula: C26H22Cl2F2N6O2
• Molecular Weight: 559.40 g/mol
• Exact Mass: 558.11
• IUPAC Name: N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide
• SMILES: COc1ccc(Cl)c(-c2cc3cnc(Nc4c(C)cccc4NC=O)nc3c(NC3CC(F)(F)C3)n2)c1Cl
• InChI: InChI=1S/C26H22Cl2F2N6O2/c1-13-4-3-5-17(32-12-37)22(13)35-25-31-11-14-8-18(20-16(27)6-7-19(38-2)21(20)28)34-24(23(14)36-25)33-15-9-26(29,30)10-15/h3-8,11-12,15H,9-10H2,1-2H3,(H,32,37)(H,33,34)(H,31,35,36)
• InChIKey: BITZHQQDPLQTDB-UHFFFAOYSA-N
• XLogP: 6.84
• 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	559.40
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide?

The IUPAC name of N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide (CID 139395987) is N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide.

What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide?

The canonical SMILES for N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide is COc1ccc(Cl)c(-c2cc3cnc(Nc4c(C)cccc4NC=O)nc3c(NC3CC(F)(F)C3)n2)c1Cl.

What is the InChIKey of N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide?

The InChIKey is BITZHQQDPLQTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F2N6O2/c1-13-4-3-5-17(32-12-37)22(13)35-25-31-11-14-8-18(20-16(27)6-7-19(38-2)21(20)28)34-24(23(14)36-25)33-15-9-26(29,30)10-15/h3-8,11-12,15H,9-10H2,1-2H3,(H,32,37)(H,33,34)(H,31,35,36).

What are the key properties of N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide?

N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide has a molecular weight of 559.40 g/mol, XLogP of 6.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2,6-dichloro-3-methoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]formamide is sourced from PubChem (CID 139395987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).