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2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C33H40FN7O2 — CID 155344658

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1c(F)ccc2cccc(N3CCc4c(nc(OCC5(CN6CCOCC6)CC5)nc4N4CCNC(CC#N)C4)C3)c12
InChIInChI=1S/C33H40FN7O2/c1-23-27(34)6-5-24-3-2-4-29(30(23)24)40-13-8-26-28(20-40)37-32(38-31(26)41-14-12-36-25(19-41)7-11-35)43-22-33(9-10-33)21-39-15-17-42-18-16-39/h2-6,25,36H,7-10,12-22H2,1H3
InChIKeyJXYGOTVNRAWLRR-UHFFFAOYSA-N
MW585.73 g/mol
LogP3.82
Rot. Bonds8

About 2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 155344658) has the molecular formula C33H40FN7O2 and a molecular weight of 585.73 g/mol. Its IUPAC name is 2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID155344658
Molecular FormulaC33H40FN7O2
Molecular Weight585.73 g/mol
Exact Mass585.32
IUPAC Name2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1c(F)ccc2cccc(N3CCc4c(nc(OCC5(CN6CCOCC6)CC5)nc4N4CCNC(CC#N)C4)C3)c12
InChIInChI=1S/C33H40FN7O2/c1-23-27(34)6-5-24-3-2-4-29(30(23)24)40-13-8-26-28(20-40)37-32(38-31(26)41-14-12-36-25(19-41)7-11-35)43-22-33(9-10-33)21-39-15-17-42-18-16-39/h2-6,25,36H,7-10,12-22H2,1H3
InChIKeyJXYGOTVNRAWLRR-UHFFFAOYSA-N
XLogP3.82
TPSA89.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 155344658) is 2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1c(F)ccc2cccc(N3CCc4c(nc(OCC5(CN6CCOCC6)CC5)nc4N4CCNC(CC#N)C4)C3)c12.
What is the InChIKey of 2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is JXYGOTVNRAWLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN7O2/c1-23-27(34)6-5-24-3-2-4-29(30(23)24)40-13-8-26-28(20-40)37-32(38-31(26)41-14-12-36-25(19-41)7-11-35)43-22-33(9-10-33)21-39-15-17-42-18-16-39/h2-6,25,36H,7-10,12-22H2,1H3.
What are the key properties of 2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 585.73 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155344658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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