5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine

C28H28F2N8O2 — CID 166890606

About 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine (PubChem CID 166890606) has the molecular formula C28H28F2N8O2 and a molecular weight of 546.58 g/mol. Its IUPAC name is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine
• PubChem CID: 166890606
• Molecular Formula: C28H28F2N8O2
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.23
• IUPAC Name: 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine
• SMILES: COc1ccc2ncnc(Nc3ccc(Cc4cc5ncnn5cn4)c(C)c3)c2c1O[C@H]1CCN(C)CC1(F)F
• InChI: InChI=1S/C28H28F2N8O2/c1-17-10-19(5-4-18(17)11-20-12-24-32-15-35-38(24)16-34-20)36-27-25-21(31-14-33-27)6-7-22(39-3)26(25)40-23-8-9-37(2)13-28(23,29)30/h4-7,10,12,14-16,23H,8-9,11,13H2,1-3H3,(H,31,33,36)/t23-/m0/s1
• InChIKey: BPOIIGZUTDWCTR-QHCPKHFHSA-N
• XLogP: 4.44
• TPSA: 102.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine?

The IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine (CID 166890606) is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine.

What is the SMILES notation for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine?

The canonical SMILES for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine is COc1ccc2ncnc(Nc3ccc(Cc4cc5ncnn5cn4)c(C)c3)c2c1O[C@H]1CCN(C)CC1(F)F.

What is the InChIKey of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine?

The InChIKey is BPOIIGZUTDWCTR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28F2N8O2/c1-17-10-19(5-4-18(17)11-20-12-24-32-15-35-38(24)16-34-20)36-27-25-21(31-14-33-27)6-7-22(39-3)26(25)40-23-8-9-37(2)13-28(23,29)30/h4-7,10,12,14-16,23H,8-9,11,13H2,1-3H3,(H,31,33,36)/t23-/m0/s1.

What are the key properties of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine?

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine has a molecular weight of 546.58 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-ylmethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 166890606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).