5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine

C29H29F2N7O3 — CID 146241248

About 5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine

5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 146241248) has the molecular formula C29H29F2N7O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is 5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
• PubChem CID: 146241248
• Molecular Formula: C29H29F2N7O3
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.23
• IUPAC Name: 5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
• SMILES: COc1ccc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2c1OC[C@H]1CC(F)(F)CCN1C
• InChI: InChI=1S/C29H29F2N7O3/c1-18-12-19(4-6-23(18)41-21-8-10-38-25(13-21)33-17-35-38)36-28-26-22(32-16-34-28)5-7-24(39-3)27(26)40-15-20-14-29(30,31)9-11-37(20)2/h4-8,10,12-13,16-17,20H,9,11,14-15H2,1-3H3,(H,32,34,36)/t20-/m1/s1
• InChIKey: UTEBIAARMJMFTP-HXUWFJFHSA-N
• XLogP: 5.63
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?

The IUPAC name of 5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (CID 146241248) is 5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine.

What is the SMILES notation for 5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?

The canonical SMILES for 5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is COc1ccc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2c1OC[C@H]1CC(F)(F)CCN1C.

What is the InChIKey of 5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?

The InChIKey is UTEBIAARMJMFTP-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29F2N7O3/c1-18-12-19(4-6-23(18)41-21-8-10-38-25(13-21)33-17-35-38)36-28-26-22(32-16-34-28)5-7-24(39-3)27(26)40-15-20-14-29(30,31)9-11-37(20)2/h4-8,10,12-13,16-17,20H,9,11,14-15H2,1-3H3,(H,32,34,36)/t20-/m1/s1.

What are the key properties of 5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?

5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 561.59 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 146241248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).