1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C30H36F2N6O3 — CID 146527918

IUPAC1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIInChI=1S/C30H36F2N6O3/c1-21(39)36-12-14-37(15-13-36)28-25-6-9-38(27-19-23(40)18-22-4-2-3-5-24(22)27)20-26(25)33-29(34-28)41-17-16-35-10-7-30(31,32)8-11-35/h2-5,18-19,40H,6-17,20H2,1H3
InChIKeyZHSIUPHMPHPNQL-UHFFFAOYSA-N
MW566.65 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 146527918) has the molecular formula C30H36F2N6O3 and a molecular weight of 566.65 g/mol. Its IUPAC name is 1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID146527918
Molecular FormulaC30H36F2N6O3
Molecular Weight566.65 g/mol
Exact Mass566.28
IUPAC Name1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIInChI=1S/C30H36F2N6O3/c1-21(39)36-12-14-37(15-13-36)28-25-6-9-38(27-19-23(40)18-22-4-2-3-5-24(22)27)20-26(25)33-29(34-28)41-17-16-35-10-7-30(31,32)8-11-35/h2-5,18-19,40H,6-17,20H2,1H3
InChIKeyZHSIUPHMPHPNQL-UHFFFAOYSA-N
XLogP3.68
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 146527918) is 1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.
What is the InChIKey of 1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is ZHSIUPHMPHPNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O3/c1-21(39)36-12-14-37(15-13-36)28-25-6-9-38(27-19-23(40)18-22-4-2-3-5-24(22)27)20-26(25)33-29(34-28)41-17-16-35-10-7-30(31,32)8-11-35/h2-5,18-19,40H,6-17,20H2,1H3.
What are the key properties of 1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 566.65 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 146527918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).