8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

C24H24N6O3S — CID 174612314

IUPAC8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESCS(=O)(=O)N1CCC(c2ccc(Nc3nc(-c4cncnc4)cc4c3C(C=O)NC=C4)cc2)C1
InChIInChI=1S/C24H24N6O3S/c1-34(32,33)30-9-7-18(13-30)16-2-4-20(5-3-16)28-24-23-17(6-8-27-22(23)14-31)10-21(29-24)19-11-25-15-26-12-19/h2-6,8,10-12,14-15,18,22,27H,7,9,13H2,1H3,(H,28,29)
InChIKeyYDUDOKDDSIHNHM-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.85
Rot. Bonds6

About 8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (PubChem CID 174612314) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.

Molecular Properties

Compound Name8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
PubChem CID174612314
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESCS(=O)(=O)N1CCC(c2ccc(Nc3nc(-c4cncnc4)cc4c3C(C=O)NC=C4)cc2)C1
InChIInChI=1S/C24H24N6O3S/c1-34(32,33)30-9-7-18(13-30)16-2-4-20(5-3-16)28-24-23-17(6-8-27-22(23)14-31)10-21(29-24)19-11-25-15-26-12-19/h2-6,8,10-12,14-15,18,22,27H,7,9,13H2,1H3,(H,28,29)
InChIKeyYDUDOKDDSIHNHM-UHFFFAOYSA-N
XLogP2.85
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 175269454
6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174612113
8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(2-aminopyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174612195
6-[2-(methylamino)pyrimidin-5-yl]-8-(4-piperidin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 175269497
6-(3,5-dimethylphenyl)-8-(4-piperidin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174612465
6-(3-methoxyphenyl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174612068
6-(2-methylpyrimidin-5-yl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 175269437
6-(3-hydroxyphenyl)-8-(4-piperidin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174626845
8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 175269441
6-(2-methoxypyrimidin-5-yl)-8-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174626784
8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(5-amino-6-methoxypyrazin-2-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174612162
6-(5-ethoxy-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 175269453

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The IUPAC name of 8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (CID 174612314) is 8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.
What is the SMILES notation for 8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The canonical SMILES for 8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is CS(=O)(=O)N1CCC(c2ccc(Nc3nc(-c4cncnc4)cc4c3C(C=O)NC=C4)cc2)C1.
What is the InChIKey of 8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The InChIKey is YDUDOKDDSIHNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-34(32,33)30-9-7-18(13-30)16-2-4-20(5-3-16)28-24-23-17(6-8-27-22(23)14-31)10-21(29-24)19-11-25-15-26-12-19/h2-6,8,10-12,14-15,18,22,27H,7,9,13H2,1H3,(H,28,29).
What are the key properties of 8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde has a molecular weight of 476.56 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-methylsulfonylpyrrolidin-3-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is sourced from PubChem (CID 174612314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).