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

C25H24N6O — CID 164612144

IUPAC[4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
SMILESCc1ccc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)cc1
InChIInChI=1S/C25H24N6O/c1-17-2-8-20(9-3-17)29-24-23-22(27-16-28-24)11-10-21(30-23)18-4-6-19(7-5-18)25(32)31-14-12-26-13-15-31/h2-11,16,26H,12-15H2,1H3,(H,27,28,29)
InChIKeyHJEKORQPEWQCDF-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.79
Rot. Bonds4

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

[4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 164612144) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is [4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID164612144
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name[4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
SMILESCc1ccc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)cc1
InChIInChI=1S/C25H24N6O/c1-17-2-8-20(9-3-17)29-24-23-22(27-16-28-24)11-10-21(30-23)18-4-6-19(7-5-18)25(32)31-14-12-26-13-15-31/h2-11,16,26H,12-15H2,1H3,(H,27,28,29)
InChIKeyHJEKORQPEWQCDF-UHFFFAOYSA-N
XLogP3.79
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone (CID 164612144) is [4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone is Cc1ccc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)cc1.
What is the InChIKey of [4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is HJEKORQPEWQCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-17-2-8-20(9-3-17)29-24-23-22(27-16-28-24)11-10-21(30-23)18-4-6-19(7-5-18)25(32)31-14-12-26-13-15-31/h2-11,16,26H,12-15H2,1H3,(H,27,28,29).
What are the key properties of [4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
[4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 424.51 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 164612144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).