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

C31H37FN6O4 — CID 138637767

IUPAC1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCNC3CCOCC3)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1
InChIInChI=1S/C31H37FN6O4/c1-2-27(40)36-12-14-37(15-13-36)30-24-7-11-38(29-23-6-4-3-5-21(23)19-26(39)28(29)32)20-25(24)34-31(35-30)42-18-10-33-22-8-16-41-17-9-22/h2-6,19,22,33,39H,1,7-18,20H2
InChIKeyVRUQTABWVSDROD-UHFFFAOYSA-N
MW576.67 g/mol
LogP3.02
Rot. Bonds8

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

1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 138637767) has the molecular formula C31H37FN6O4 and a molecular weight of 576.67 g/mol. Its IUPAC name is 1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID138637767
Molecular FormulaC31H37FN6O4
Molecular Weight576.67 g/mol
Exact Mass576.29
IUPAC Name1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCNC3CCOCC3)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1
InChIInChI=1S/C31H37FN6O4/c1-2-27(40)36-12-14-37(15-13-36)30-24-7-11-38(29-23-6-4-3-5-21(23)19-26(39)28(29)32)20-25(24)34-31(35-30)42-18-10-33-22-8-16-41-17-9-22/h2-6,19,22,33,39H,1,7-18,20H2
InChIKeyVRUQTABWVSDROD-UHFFFAOYSA-N
XLogP3.02
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-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-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 138637767) is 1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-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-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-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-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-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(OCCNC3CCOCC3)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.
What is the InChIKey of 1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VRUQTABWVSDROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O4/c1-2-27(40)36-12-14-37(15-13-36)30-24-7-11-38(29-23-6-4-3-5-21(23)19-26(39)28(29)32)20-25(24)34-31(35-30)42-18-10-33-22-8-16-41-17-9-22/h2-6,19,22,33,39H,1,7-18,20H2.
What are the key properties of 1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 576.67 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(oxan-4-ylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138637767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).