5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine

C26H25F2N9O3 — CID 166739575

About 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 166739575) has the molecular formula C26H25F2N9O3 and a molecular weight of 549.54 g/mol. Its IUPAC name is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 166739575
• Molecular Formula: C26H25F2N9O3
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.20
• IUPAC Name: 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: COc1ncc2ncnc(Nc3ccc(Oc4ccn5nnnc5c4)c(C)c3)c2c1O[C@H]1CCN(C)CC1(F)F
• InChI: InChI=1S/C26H25F2N9O3/c1-15-10-16(4-5-19(15)39-17-6-9-37-21(11-17)33-34-35-37)32-24-22-18(30-14-31-24)12-29-25(38-3)23(22)40-20-7-8-36(2)13-26(20,27)28/h4-6,9-12,14,20H,7-8,13H2,1-3H3,(H,30,31,32)/t20-/m0/s1
• InChIKey: NVFQNNSCFKOKCC-FQEVSTJZSA-N
• XLogP: 4.03
• TPSA: 124.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine (CID 166739575) is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine is COc1ncc2ncnc(Nc3ccc(Oc4ccn5nnnc5c4)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-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is NVFQNNSCFKOKCC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25F2N9O3/c1-15-10-16(4-5-19(15)39-17-6-9-37-21(11-17)33-34-35-37)32-24-22-18(30-14-31-24)12-29-25(38-3)23(22)40-20-7-8-36(2)13-26(20,27)28/h4-6,9-12,14,20H,7-8,13H2,1-3H3,(H,30,31,32)/t20-/m0/s1.

What are the key properties of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine?

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 549.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 12 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-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166739575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).