2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal

C27H29N5O4 — CID 139578922

IUPAC2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal
SMILESC=CC(=O)N1CCN(c2nc(OC(C)C=O)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIInChI=1S/C27H29N5O4/c1-3-25(35)30-10-12-31(13-11-30)26-22-8-9-32(16-23(22)28-27(29-26)36-18(2)17-33)24-15-20(34)14-19-6-4-5-7-21(19)24/h3-7,14-15,17-18,34H,1,8-13,16H2,2H3
InChIKeyHIPLAGIRBPGAOC-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.70
Rot. Bonds6

About 2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal

2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal (PubChem CID 139578922) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal.

Molecular Properties

Compound Name2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal
PubChem CID139578922
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal
SMILESC=CC(=O)N1CCN(c2nc(OC(C)C=O)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIInChI=1S/C27H29N5O4/c1-3-25(35)30-10-12-31(13-11-30)26-22-8-9-32(16-23(22)28-27(29-26)36-18(2)17-33)24-15-20(34)14-19-6-4-5-7-21(19)24/h3-7,14-15,17-18,34H,1,8-13,16H2,2H3
InChIKeyHIPLAGIRBPGAOC-UHFFFAOYSA-N
XLogP2.70
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146517345
1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine
CID 145405064
1-[6-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[6-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 159095633
1-[(1R,5S)-8-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one
CID 134325855
1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167010775
1-[4-[2-[(2R)-1-morpholin-4-ylpropan-2-yl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138638279
1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 134326727
2-[(2S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134326097
1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methoxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 163563152
1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146531295
1-[4-[7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134335828
2,2-difluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;1-propan-2-ylpyrrolidine
CID 142595033

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal?
The IUPAC name of 2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal (CID 139578922) is 2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal.
What is the SMILES notation for 2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal?
The canonical SMILES for 2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal is C=CC(=O)N1CCN(c2nc(OC(C)C=O)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.
What is the InChIKey of 2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal?
The InChIKey is HIPLAGIRBPGAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-3-25(35)30-10-12-31(13-11-30)26-22-8-9-32(16-23(22)28-27(29-26)36-18(2)17-33)24-15-20(34)14-19-6-4-5-7-21(19)24/h3-7,14-15,17-18,34H,1,8-13,16H2,2H3.
What are the key properties of 2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal?
2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal has a molecular weight of 487.56 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal is sourced from PubChem (CID 139578922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).