1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C32H39FN6O3 — CID 134335762

IUPAC1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCN3CCC(C)(F)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIInChI=1S/C32H39FN6O3/c1-3-29(41)37-14-16-38(17-15-37)30-26-8-11-39(28-21-24(40)20-23-6-4-5-7-25(23)28)22-27(26)34-31(35-30)42-19-18-36-12-9-32(2,33)10-13-36/h3-7,20-21,40H,1,8-19,22H2,2H3
InChIKeyBPMHYZKRPWDISH-UHFFFAOYSA-N
MW574.70 g/mol
LogP3.94
Rot. Bonds7

About 1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134335762) has the molecular formula C32H39FN6O3 and a molecular weight of 574.70 g/mol. Its IUPAC name is 1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID134335762
Molecular FormulaC32H39FN6O3
Molecular Weight574.70 g/mol
Exact Mass574.31
IUPAC Name1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCN3CCC(C)(F)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIInChI=1S/C32H39FN6O3/c1-3-29(41)37-14-16-38(17-15-37)30-26-8-11-39(28-21-24(40)20-23-6-4-5-7-25(23)28)22-27(26)34-31(35-30)42-19-18-36-12-9-32(2,33)10-13-36/h3-7,20-21,40H,1,8-19,22H2,2H3
InChIKeyBPMHYZKRPWDISH-UHFFFAOYSA-N
XLogP3.94
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.70
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 134335762) is 1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN3CCC(C)(F)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.
What is the InChIKey of 1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BPMHYZKRPWDISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O3/c1-3-29(41)37-14-16-38(17-15-37)30-26-8-11-39(28-21-24(40)20-23-6-4-5-7-25(23)28)22-27(26)34-31(35-30)42-19-18-36-12-9-32(2,33)10-13-36/h3-7,20-21,40H,1,8-19,22H2,2H3.
What are the key properties of 1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-[2-(4-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 574.70 g/mol, XLogP of 3.94, 7 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-fluoro-4-methylpiperidin-1-yl)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134335762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).