acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde

C24H25N5O2 — CID 163374694

IUPACacetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde
SMILESCC#N.O=Cc1nc2c(c(N3CCNCC3)n1)CCC(c1cccc3ccccc13)O2
InChIInChI=1S/C22H22N4O2.C2H3N/c27-14-20-24-21(26-12-10-23-11-13-26)18-8-9-19(28-22(18)25-20)17-7-3-5-15-4-1-2-6-16(15)17;1-2-3/h1-7,14,19,23H,8-13H2;1H3
InChIKeyXCJFJOOENYUMSK-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.45
Rot. Bonds3

About acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde

acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde (PubChem CID 163374694) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Nameacetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde
PubChem CID163374694
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Nameacetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde
SMILESCC#N.O=Cc1nc2c(c(N3CCNCC3)n1)CCC(c1cccc3ccccc13)O2
InChIInChI=1S/C22H22N4O2.C2H3N/c27-14-20-24-21(26-12-10-23-11-13-26)18-8-9-19(28-22(18)25-20)17-7-3-5-15-4-1-2-6-16(15)17;1-2-3/h1-7,14,19,23H,8-13H2;1H3
InChIKeyXCJFJOOENYUMSK-UHFFFAOYSA-N
XLogP3.45
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US20240124478, Example 18b
CID 171904200
US20240124478, Example 19a
CID 171904201
2-[(2S)-4-[2-[3-(dimethylamino)propoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156461550
acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxylic acid
CID 163374658
acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-lambda6-sulfane
CID 163374660
acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
CID 163374664
acetonitrile;2-ethenyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
CID 163374668
4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-[(2R)-1-(dimethylamino)propan-2-yl]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carboxamide
CID 163374670
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 163374684
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163374685
acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 163374689
acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 163374692

Frequently Asked Questions

What is the IUPAC name of acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde?
The IUPAC name of acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde (CID 163374694) is acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde.
What is the SMILES notation for acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde?
The canonical SMILES for acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde is CC#N.O=Cc1nc2c(c(N3CCNCC3)n1)CCC(c1cccc3ccccc13)O2.
What is the InChIKey of acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde?
The InChIKey is XCJFJOOENYUMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.C2H3N/c27-14-20-24-21(26-12-10-23-11-13-26)18-8-9-19(28-22(18)25-20)17-7-3-5-15-4-1-2-6-16(15)17;1-2-3/h1-7,14,19,23H,8-13H2;1H3.
What are the key properties of acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde?
acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde has a molecular weight of 415.50 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 163374694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).