1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(oxan-4-yl)azetidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C33H38ClFN6O3 — CID 138638018

IUPAC1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(oxan-4-yl)azetidin-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(OCC3CCN3C3CCOCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C33H38ClFN6O3/c1-22(35)32(42)39-16-14-38(15-17-39)31-26-9-12-40(29-7-3-5-23-4-2-6-27(34)30(23)29)20-28(26)36-33(37-31)44-21-25-8-13-41(25)24-10-18-43-19-11-24/h2-7,24-25H,1,8-21H2
InChIKeyHXHXSXVZZMQFFE-UHFFFAOYSA-N
MW621.16 g/mol
LogP4.61
Rot. Bonds7

About 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(oxan-4-yl)azetidin-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-[[1-(oxan-4-yl)azetidin-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 138638018) has the molecular formula C33H38ClFN6O3 and a molecular weight of 621.16 g/mol. Its IUPAC name is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(oxan-4-yl)azetidin-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-[[1-(oxan-4-yl)azetidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID138638018
Molecular FormulaC33H38ClFN6O3
Molecular Weight621.16 g/mol
Exact Mass620.27
IUPAC Name1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(oxan-4-yl)azetidin-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(OCC3CCN3C3CCOCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C33H38ClFN6O3/c1-22(35)32(42)39-16-14-38(15-17-39)31-26-9-12-40(29-7-3-5-23-4-2-6-27(34)30(23)29)20-28(26)36-33(37-31)44-21-25-8-13-41(25)24-10-18-43-19-11-24/h2-7,24-25H,1,8-21H2
InChIKeyHXHXSXVZZMQFFE-UHFFFAOYSA-N
XLogP4.61
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.16
LogP ≤ 54.61
H-Bond Donors ≤ 50
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-[7-(8-chloronaphthalen-1-yl)-2-[[1-(oxan-4-yl)azetidin-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-[[1-(oxan-4-yl)azetidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 138638018) is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(oxan-4-yl)azetidin-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-[[1-(oxan-4-yl)azetidin-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-[[1-(oxan-4-yl)azetidin-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(OCC3CCN3C3CCOCC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.
What is the InChIKey of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(oxan-4-yl)azetidin-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 HXHXSXVZZMQFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN6O3/c1-22(35)32(42)39-16-14-38(15-17-39)31-26-9-12-40(29-7-3-5-23-4-2-6-27(34)30(23)29)20-28(26)36-33(37-31)44-21-25-8-13-41(25)24-10-18-43-19-11-24/h2-7,24-25H,1,8-21H2.
What are the key properties of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(oxan-4-yl)azetidin-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-[[1-(oxan-4-yl)azetidin-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 621.16 g/mol, XLogP of 4.61, 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-[[1-(oxan-4-yl)azetidin-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 138638018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).