(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one

C33H40ClFN6O3 — CID 138638341

IUPAC(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
SMILESCC(C)N1CCOC(COc2nc3c(c(N4CCN(C(=O)/C=C/CF)CC4)n2)CCN(c2cccc4cccc(Cl)c24)C3)C1
InChIInChI=1S/C33H40ClFN6O3/c1-23(2)40-18-19-43-25(20-40)22-44-33-36-28-21-41(29-9-4-7-24-6-3-8-27(34)31(24)29)13-11-26(28)32(37-33)39-16-14-38(15-17-39)30(42)10-5-12-35/h3-10,23,25H,11-22H2,1-2H3/b10-5+
InChIKeyKTLFFPOGHIZBLC-BJMVGYQFSA-N
MW623.17 g/mol
LogP4.51
Rot. Bonds8

About (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one

(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one (PubChem CID 138638341) has the molecular formula C33H40ClFN6O3 and a molecular weight of 623.17 g/mol. Its IUPAC name is (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
PubChem CID138638341
Molecular FormulaC33H40ClFN6O3
Molecular Weight623.17 g/mol
Exact Mass622.28
IUPAC Name(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
SMILESCC(C)N1CCOC(COc2nc3c(c(N4CCN(C(=O)/C=C/CF)CC4)n2)CCN(c2cccc4cccc(Cl)c24)C3)C1
InChIInChI=1S/C33H40ClFN6O3/c1-23(2)40-18-19-43-25(20-40)22-44-33-36-28-21-41(29-9-4-7-24-6-3-8-27(34)31(24)29)13-11-26(28)32(37-33)39-16-14-38(15-17-39)30(42)10-5-12-35/h3-10,23,25H,11-22H2,1-2H3/b10-5+
InChIKeyKTLFFPOGHIZBLC-BJMVGYQFSA-N
XLogP4.51
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.17
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The IUPAC name of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one (CID 138638341) is (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one is CC(C)N1CCOC(COc2nc3c(c(N4CCN(C(=O)/C=C/CF)CC4)n2)CCN(c2cccc4cccc(Cl)c24)C3)C1.
What is the InChIKey of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The InChIKey is KTLFFPOGHIZBLC-BJMVGYQFSA-N. The full InChI is InChI=1S/C33H40ClFN6O3/c1-23(2)40-18-19-43-25(20-40)22-44-33-36-28-21-41(29-9-4-7-24-6-3-8-27(34)31(24)29)13-11-26(28)32(37-33)39-16-14-38(15-17-39)30(42)10-5-12-35/h3-10,23,25H,11-22H2,1-2H3/b10-5+.
What are the key properties of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one has a molecular weight of 623.17 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 138638341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).