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

C33H41FN6O4 — CID 134326176

IUPAC1-[4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-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(OCCN3CCCC(F)C3)nc3c2CCN(c2cc(OCOC)cc4ccccc24)C3)CC1
InChIInChI=1S/C33H41FN6O4/c1-3-31(41)38-13-15-39(16-14-38)32-28-10-12-40(30-20-26(44-23-42-2)19-24-7-4-5-9-27(24)30)22-29(28)35-33(36-32)43-18-17-37-11-6-8-25(34)21-37/h3-5,7,9,19-20,25H,1,6,8,10-18,21-23H2,2H3
InChIKeyXTEWSVHICBKISL-UHFFFAOYSA-N
MW604.73 g/mol
LogP3.82
Rot. Bonds10

About 1-[4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-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-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134326176) has the molecular formula C33H41FN6O4 and a molecular weight of 604.73 g/mol. Its IUPAC name is 1-[4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-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-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID134326176
Molecular FormulaC33H41FN6O4
Molecular Weight604.73 g/mol
Exact Mass604.32
IUPAC Name1-[4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-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(OCCN3CCCC(F)C3)nc3c2CCN(c2cc(OCOC)cc4ccccc24)C3)CC1
InChIInChI=1S/C33H41FN6O4/c1-3-31(41)38-13-15-39(16-14-38)32-28-10-12-40(30-20-26(44-23-42-2)19-24-7-4-5-9-27(24)30)22-29(28)35-33(36-32)43-18-17-37-11-6-8-25(34)21-37/h3-5,7,9,19-20,25H,1,6,8,10-18,21-23H2,2H3
InChIKeyXTEWSVHICBKISL-UHFFFAOYSA-N
XLogP3.82
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.73
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-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-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 134326176) is 1-[4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-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-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-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-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-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(OCCN3CCCC(F)C3)nc3c2CCN(c2cc(OCOC)cc4ccccc24)C3)CC1.
What is the InChIKey of 1-[4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XTEWSVHICBKISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN6O4/c1-3-31(41)38-13-15-39(16-14-38)32-28-10-12-40(30-20-26(44-23-42-2)19-24-7-4-5-9-27(24)30)22-29(28)35-33(36-32)43-18-17-37-11-6-8-25(34)21-37/h3-5,7,9,19-20,25H,1,6,8,10-18,21-23H2,2H3.
What are the key properties of 1-[4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-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-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-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 604.73 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-7-[3-(methoxymethoxy)naphthalen-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 134326176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).