1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H30FN5O2 — CID 155347937

IUPAC1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC)nc3c2CN(C)C(c2c(F)cccc2CC)C3)CC1
InChIInChI=1S/C24H30FN5O2/c1-5-16-8-7-9-18(25)22(16)20-14-19-17(15-28(20)3)23(27-24(26-19)32-4)30-12-10-29(11-13-30)21(31)6-2/h6-9,20H,2,5,10-15H2,1,3-4H3
InChIKeyBIIVMVDATGSXST-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.75
Rot. Bonds5

About 1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155347937) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155347937
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC)nc3c2CN(C)C(c2c(F)cccc2CC)C3)CC1
InChIInChI=1S/C24H30FN5O2/c1-5-16-8-7-9-18(25)22(16)20-14-19-17(15-28(20)3)23(27-24(26-19)32-4)30-12-10-29(11-13-30)21(31)6-2/h6-9,20H,2,5,10-15H2,1,3-4H3
InChIKeyBIIVMVDATGSXST-UHFFFAOYSA-N
XLogP2.75
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 155347937) is 1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC)nc3c2CN(C)C(c2c(F)cccc2CC)C3)CC1.
What is the InChIKey of 1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BIIVMVDATGSXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-5-16-8-7-9-18(25)22(16)20-14-19-17(15-28(20)3)23(27-24(26-19)32-4)30-12-10-29(11-13-30)21(31)6-2/h6-9,20H,2,5,10-15H2,1,3-4H3.
What are the key properties of 1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 439.54 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155347937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).