6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine

C29H31N9O — CID 175939139

About 6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine

6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 175939139) has the molecular formula C29H31N9O and a molecular weight of 521.63 g/mol. Its IUPAC name is 6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
• PubChem CID: 175939139
• Molecular Formula: C29H31N9O
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.27
• IUPAC Name: 6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
• SMILES: C=CCN1[C@H](C)CN(c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)C[C@H]1C
• InChI: InChI=1S/C29H31N9O/c1-5-11-37-20(3)15-36(16-21(37)4)26-9-7-24-28(35-26)29(32-17-30-24)34-22-6-8-25(19(2)13-22)39-23-10-12-38-27(14-23)31-18-33-38/h5-10,12-14,17-18,20-21H,1,11,15-16H2,2-4H3,(H,30,32,34)/t20-,21-/m1/s1
• InChIKey: RQZZSKDNRIXEDK-NHCUHLMSSA-N
• XLogP: 5.00
• TPSA: 96.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine?

The IUPAC name of 6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine (CID 175939139) is 6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine is C=CCN1[C@H](C)CN(c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)C[C@H]1C.

What is the InChIKey of 6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine?

The InChIKey is RQZZSKDNRIXEDK-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H31N9O/c1-5-11-37-20(3)15-36(16-21(37)4)26-9-7-24-28(35-26)29(32-17-30-24)34-22-6-8-25(19(2)13-22)39-23-10-12-38-27(14-23)31-18-33-38/h5-10,12-14,17-18,20-21H,1,11,15-16H2,2-4H3,(H,30,32,34)/t20-,21-/m1/s1.

What are the key properties of 6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine?

6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 521.63 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 175939139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).