6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid

C31H41F3N6O4 — CID 44532549

IUPAC6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc(N3CCC(CCCC4CCNCC4)CC3)nc(NCc3ccccn3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C29H40N6O2.C2HF3O2/c1-36-26-18-24-25(19-27(26)37-2)33-29(34-28(24)32-20-23-8-3-4-13-31-23)35-16-11-22(12-17-35)7-5-6-21-9-14-30-15-10-21;3-2(4,5)1(6)7/h3-4,8,13,18-19,21-22,30H,5-7,9-12,14-17,20H2,1-2H3,(H,32,33,34);(H,6,7)
InChIKeyHQLHLGGCOHJFDV-UHFFFAOYSA-N
MW618.70 g/mol
LogP5.67
Rot. Bonds10

About 6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid

6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44532549) has the molecular formula C31H41F3N6O4 and a molecular weight of 618.70 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44532549
Molecular FormulaC31H41F3N6O4
Molecular Weight618.70 g/mol
Exact Mass618.31
IUPAC Name6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc(N3CCC(CCCC4CCNCC4)CC3)nc(NCc3ccccn3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C29H40N6O2.C2HF3O2/c1-36-26-18-24-25(19-27(26)37-2)33-29(34-28(24)32-20-23-8-3-4-13-31-23)35-16-11-22(12-17-35)7-5-6-21-9-14-30-15-10-21;3-2(4,5)1(6)7/h3-4,8,13,18-19,21-22,30H,5-7,9-12,14-17,20H2,1-2H3,(H,32,33,34);(H,6,7)
InChIKeyHQLHLGGCOHJFDV-UHFFFAOYSA-N
XLogP5.67
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid (CID 44532549) is 6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid is COc1cc2nc(N3CCC(CCCC4CCNCC4)CC3)nc(NCc3ccccn3)c2cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HQLHLGGCOHJFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2.C2HF3O2/c1-36-26-18-24-25(19-27(26)37-2)33-29(34-28(24)32-20-23-8-3-4-13-31-23)35-16-11-22(12-17-35)7-5-6-21-9-14-30-15-10-21;3-2(4,5)1(6)7/h3-4,8,13,18-19,21-22,30H,5-7,9-12,14-17,20H2,1-2H3,(H,32,33,34);(H,6,7).
What are the key properties of 6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid?
6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 618.70 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44532549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).