6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine

C24H21F2N9O2 — CID 167318589

About 6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318589) has the molecular formula C24H21F2N9O2 and a molecular weight of 505.49 g/mol. Its IUPAC name is 6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318589
• Molecular Formula: C24H21F2N9O2
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.18
• IUPAC Name: 6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CC[C@H](OC(F)F)C4)nc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C24H21F2N9O2/c1-14-8-15(2-3-19(14)36-16-5-7-35-20(9-16)29-13-31-35)32-22-21-18(28-12-30-22)10-27-24(33-21)34-6-4-17(11-34)37-23(25)26/h2-3,5,7-10,12-13,17,23H,4,6,11H2,1H3,(H,28,30,32)/t17-/m0/s1
• InChIKey: RINSOOMYWARJSJ-KRWDZBQOSA-N
• XLogP: 4.12
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The IUPAC name of 6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318589) is 6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CC[C@H](OC(F)F)C4)nc23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of 6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The InChIKey is RINSOOMYWARJSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F2N9O2/c1-14-8-15(2-3-19(14)36-16-5-7-35-20(9-16)29-13-31-35)32-22-21-18(28-12-30-22)10-27-24(33-21)34-6-4-17(11-34)37-23(25)26/h2-3,5,7-10,12-13,17,23H,4,6,11H2,1H3,(H,28,30,32)/t17-/m0/s1.

What are the key properties of 6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?

6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 505.49 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).