[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone

C26H28FN5O2 — CID 46073538

IUPAC[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone
SMILESCc1cc(Oc2nc(N3CCN(C)CC3)nc3c2CN(C(=O)c2ccccc2)CC3)ccc1F
InChIInChI=1S/C26H28FN5O2/c1-18-16-20(8-9-22(18)27)34-24-21-17-32(25(33)19-6-4-3-5-7-19)11-10-23(21)28-26(29-24)31-14-12-30(2)13-15-31/h3-9,16H,10-15,17H2,1-2H3
InChIKeyJUHJJDACSOHMOK-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.67
Rot. Bonds4

About [4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone

[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone (PubChem CID 46073538) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is [4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone
PubChem CID46073538
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone
SMILESCc1cc(Oc2nc(N3CCN(C)CC3)nc3c2CN(C(=O)c2ccccc2)CC3)ccc1F
InChIInChI=1S/C26H28FN5O2/c1-18-16-20(8-9-22(18)27)34-24-21-17-32(25(33)19-6-4-3-5-7-19)11-10-23(21)28-26(29-24)31-14-12-30(2)13-15-31/h3-9,16H,10-15,17H2,1-2H3
InChIKeyJUHJJDACSOHMOK-UHFFFAOYSA-N
XLogP3.67
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone?
The IUPAC name of [4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone (CID 46073538) is [4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone?
The canonical SMILES for [4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone is Cc1cc(Oc2nc(N3CCN(C)CC3)nc3c2CN(C(=O)c2ccccc2)CC3)ccc1F.
What is the InChIKey of [4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone?
The InChIKey is JUHJJDACSOHMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-18-16-20(8-9-22(18)27)34-24-21-17-32(25(33)19-6-4-3-5-7-19)11-10-23(21)28-26(29-24)31-14-12-30(2)13-15-31/h3-9,16H,10-15,17H2,1-2H3.
What are the key properties of [4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone?
[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone has a molecular weight of 461.54 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone is sourced from PubChem (CID 46073538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).