[4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone

C24H22N6O — CID 150172666

IUPAC[4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccc3ncnc(Nc4ccccc4)c3n2)cc1)N1CCNCC1
InChIInChI=1S/C24H22N6O/c31-24(30-14-12-25-13-15-30)18-8-6-17(7-9-18)20-10-11-21-22(29-20)23(27-16-26-21)28-19-4-2-1-3-5-19/h1-11,16,25H,12-15H2,(H,26,27,28)
InChIKeyFJTGDJJEKSSQOW-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.48
Rot. Bonds4

About [4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone

[4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone (PubChem CID 150172666) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is [4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone
PubChem CID150172666
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name[4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccc3ncnc(Nc4ccccc4)c3n2)cc1)N1CCNCC1
InChIInChI=1S/C24H22N6O/c31-24(30-14-12-25-13-15-30)18-8-6-17(7-9-18)20-10-11-21-22(29-20)23(27-16-26-21)28-19-4-2-1-3-5-19/h1-11,16,25H,12-15H2,(H,26,27,28)
InChIKeyFJTGDJJEKSSQOW-UHFFFAOYSA-N
XLogP3.48
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone (CID 150172666) is [4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone is O=C(c1ccc(-c2ccc3ncnc(Nc4ccccc4)c3n2)cc1)N1CCNCC1.
What is the InChIKey of [4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone?
The InChIKey is FJTGDJJEKSSQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c31-24(30-14-12-25-13-15-30)18-8-6-17(7-9-18)20-10-11-21-22(29-20)23(27-16-26-21)28-19-4-2-1-3-5-19/h1-11,16,25H,12-15H2,(H,26,27,28).
What are the key properties of [4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone?
[4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone has a molecular weight of 410.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 150172666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).