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

C24H22N6O — CID 151609910

IUPAC[3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1cccc(-c2ccc3ncnc(Nc4ccccc4)c3n2)c1)N1CCNCC1
InChIInChI=1S/C24H22N6O/c31-24(30-13-11-25-12-14-30)18-6-4-5-17(15-18)20-9-10-21-22(29-20)23(27-16-26-21)28-19-7-2-1-3-8-19/h1-10,15-16,25H,11-14H2,(H,26,27,28)
InChIKeyQMGSUOKNDYZFEM-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.48
Rot. Bonds4

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

[3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone (PubChem CID 151609910) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is [3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone
PubChem CID151609910
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name[3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1cccc(-c2ccc3ncnc(Nc4ccccc4)c3n2)c1)N1CCNCC1
InChIInChI=1S/C24H22N6O/c31-24(30-13-11-25-12-14-30)18-6-4-5-17(15-18)20-9-10-21-22(29-20)23(27-16-26-21)28-19-7-2-1-3-8-19/h1-10,15-16,25H,11-14H2,(H,26,27,28)
InChIKeyQMGSUOKNDYZFEM-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 [3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone (CID 151609910) is [3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone is O=C(c1cccc(-c2ccc3ncnc(Nc4ccccc4)c3n2)c1)N1CCNCC1.
What is the InChIKey of [3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone?
The InChIKey is QMGSUOKNDYZFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c31-24(30-13-11-25-12-14-30)18-6-4-5-17(15-18)20-9-10-21-22(29-20)23(27-16-26-21)28-19-7-2-1-3-8-19/h1-10,15-16,25H,11-14H2,(H,26,27,28).
What are the key properties of [3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone?
[3-(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 [3-(4-anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 151609910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).