1-[4-[2-[2-(3-fluoro-3-methylpyrrolidin-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

C31H37FN6O3 — CID 134335776

IUPAC1-[4-[2-[2-(3-fluoro-3-methylpyrrolidin-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)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIInChI=1S/C31H37FN6O3/c1-3-28(40)36-12-14-37(15-13-36)29-25-8-10-38(27-19-23(39)18-22-6-4-5-7-24(22)27)20-26(25)33-30(34-29)41-17-16-35-11-9-31(2,32)21-35/h3-7,18-19,39H,1,8-17,20-21H2,2H3
InChIKeyJIMGVYXGZQGMJX-UHFFFAOYSA-N
MW560.67 g/mol
LogP3.55
Rot. Bonds7

About 1-[4-[2-[2-(3-fluoro-3-methylpyrrolidin-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-(3-fluoro-3-methylpyrrolidin-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 134335776) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is 1-[4-[2-[2-(3-fluoro-3-methylpyrrolidin-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-(3-fluoro-3-methylpyrrolidin-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 CID134335776
Molecular FormulaC31H37FN6O3
Molecular Weight560.67 g/mol
Exact Mass560.29
IUPAC Name1-[4-[2-[2-(3-fluoro-3-methylpyrrolidin-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)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIInChI=1S/C31H37FN6O3/c1-3-28(40)36-12-14-37(15-13-36)29-25-8-10-38(27-19-23(39)18-22-6-4-5-7-24(22)27)20-26(25)33-30(34-29)41-17-16-35-11-9-31(2,32)21-35/h3-7,18-19,39H,1,8-17,20-21H2,2H3
InChIKeyJIMGVYXGZQGMJX-UHFFFAOYSA-N
XLogP3.55
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(3-fluoro-3-methylpyrrolidin-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-(3-fluoro-3-methylpyrrolidin-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 134335776) is 1-[4-[2-[2-(3-fluoro-3-methylpyrrolidin-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-(3-fluoro-3-methylpyrrolidin-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-(3-fluoro-3-methylpyrrolidin-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)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.
What is the InChIKey of 1-[4-[2-[2-(3-fluoro-3-methylpyrrolidin-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 JIMGVYXGZQGMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3/c1-3-28(40)36-12-14-37(15-13-36)29-25-8-10-38(27-19-23(39)18-22-6-4-5-7-24(22)27)20-26(25)33-30(34-29)41-17-16-35-11-9-31(2,32)21-35/h3-7,18-19,39H,1,8-17,20-21H2,2H3.
What are the key properties of 1-[4-[2-[2-(3-fluoro-3-methylpyrrolidin-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-(3-fluoro-3-methylpyrrolidin-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 560.67 g/mol, XLogP of 3.55, 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-(3-fluoro-3-methylpyrrolidin-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 134335776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).