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

C26H26N6O2 — CID 175269454

IUPAC8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESCC(=O)N1CCC(c2ccc(Nc3nc(-c4cncnc4)cc4c3C(C=O)NC=C4)cc2)CC1
InChIInChI=1S/C26H26N6O2/c1-17(34)32-10-7-19(8-11-32)18-2-4-22(5-3-18)30-26-25-20(6-9-29-24(25)15-33)12-23(31-26)21-13-27-16-28-14-21/h2-6,9,12-16,19,24,29H,7-8,10-11H2,1H3,(H,30,31)
InChIKeyYCUFCNPMXYUGDP-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.82
Rot. Bonds5

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

8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (PubChem CID 175269454) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.

Molecular Properties

Compound Name8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
PubChem CID175269454
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESCC(=O)N1CCC(c2ccc(Nc3nc(-c4cncnc4)cc4c3C(C=O)NC=C4)cc2)CC1
InChIInChI=1S/C26H26N6O2/c1-17(34)32-10-7-19(8-11-32)18-2-4-22(5-3-18)30-26-25-20(6-9-29-24(25)15-33)12-23(31-26)21-13-27-16-28-14-21/h2-6,9,12-16,19,24,29H,7-8,10-11H2,1H3,(H,30,31)
InChIKeyYCUFCNPMXYUGDP-UHFFFAOYSA-N
XLogP3.82
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The IUPAC name of 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (CID 175269454) is 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.
What is the SMILES notation for 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The canonical SMILES for 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is CC(=O)N1CCC(c2ccc(Nc3nc(-c4cncnc4)cc4c3C(C=O)NC=C4)cc2)CC1.
What is the InChIKey of 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The InChIKey is YCUFCNPMXYUGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-17(34)32-10-7-19(8-11-32)18-2-4-22(5-3-18)30-26-25-20(6-9-29-24(25)15-33)12-23(31-26)21-13-27-16-28-14-21/h2-6,9,12-16,19,24,29H,7-8,10-11H2,1H3,(H,30,31).
What are the key properties of 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde has a molecular weight of 454.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-pyrimidin-5-yl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is sourced from PubChem (CID 175269454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).