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]-2-fluoroprop-2-en-1-one

C32H38ClFN6O3 — CID 138638334

IUPAC1-[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]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC3CN(C(C)C)CCO3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C32H38ClFN6O3/c1-21(2)39-16-17-42-24(18-39)20-43-32-35-27-19-40(28-9-5-7-23-6-4-8-26(33)29(23)28)11-10-25(27)30(36-32)37-12-14-38(15-13-37)31(41)22(3)34/h4-9,21,24H,3,10-20H2,1-2H3
InChIKeyNWJZPTBKICIKFP-UHFFFAOYSA-N
MW609.15 g/mol
LogP4.47
Rot. Bonds7

About 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]-2-fluoroprop-2-en-1-one

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]-2-fluoroprop-2-en-1-one (PubChem CID 138638334) has the molecular formula C32H38ClFN6O3 and a molecular weight of 609.15 g/mol. Its IUPAC name is 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]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[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]-2-fluoroprop-2-en-1-one
PubChem CID138638334
Molecular FormulaC32H38ClFN6O3
Molecular Weight609.15 g/mol
Exact Mass608.27
IUPAC Name1-[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]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC3CN(C(C)C)CCO3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C32H38ClFN6O3/c1-21(2)39-16-17-42-24(18-39)20-43-32-35-27-19-40(28-9-5-7-23-6-4-8-26(33)29(23)28)11-10-25(27)30(36-32)37-12-14-38(15-13-37)31(41)22(3)34/h4-9,21,24H,3,10-20H2,1-2H3
InChIKeyNWJZPTBKICIKFP-UHFFFAOYSA-N
XLogP4.47
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.15
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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]-2-fluoroprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-fluoroprop-2-en-1-one?
The IUPAC name of 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]-2-fluoroprop-2-en-1-one (CID 138638334) is 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]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 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]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 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]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OCC3CN(C(C)C)CCO3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.
What is the InChIKey of 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]-2-fluoroprop-2-en-1-one?
The InChIKey is NWJZPTBKICIKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClFN6O3/c1-21(2)39-16-17-42-24(18-39)20-43-32-35-27-19-40(28-9-5-7-23-6-4-8-26(33)29(23)28)11-10-25(27)30(36-32)37-12-14-38(15-13-37)31(41)22(3)34/h4-9,21,24H,3,10-20H2,1-2H3.
What are the key properties of 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]-2-fluoroprop-2-en-1-one?
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]-2-fluoroprop-2-en-1-one has a molecular weight of 609.15 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 138638334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).