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

C25H27N7O — CID 174612113

IUPAC6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESCN1CCC(c2ccc(Nc3nc(-c4cnc(N)nc4)cc4c3C(C=O)NC=C4)cc2)CC1
InChIInChI=1S/C25H27N7O/c1-32-10-7-17(8-11-32)16-2-4-20(5-3-16)30-24-23-18(6-9-27-22(23)15-33)12-21(31-24)19-13-28-25(26)29-14-19/h2-6,9,12-15,17,22,27H,7-8,10-11H2,1H3,(H,30,31)(H2,26,28,29)
InChIKeyKQIJKVRFZZYBQY-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.49
Rot. Bonds5

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

6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (PubChem CID 174612113) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.

Molecular Properties

Compound Name6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
PubChem CID174612113
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESCN1CCC(c2ccc(Nc3nc(-c4cnc(N)nc4)cc4c3C(C=O)NC=C4)cc2)CC1
InChIInChI=1S/C25H27N7O/c1-32-10-7-17(8-11-32)16-2-4-20(5-3-16)30-24-23-18(6-9-27-22(23)15-33)12-21(31-24)19-13-28-25(26)29-14-19/h2-6,9,12-15,17,22,27H,7-8,10-11H2,1H3,(H,30,31)(H2,26,28,29)
InChIKeyKQIJKVRFZZYBQY-UHFFFAOYSA-N
XLogP3.49
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The IUPAC name of 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (CID 174612113) is 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.
What is the SMILES notation for 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The canonical SMILES for 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is CN1CCC(c2ccc(Nc3nc(-c4cnc(N)nc4)cc4c3C(C=O)NC=C4)cc2)CC1.
What is the InChIKey of 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The InChIKey is KQIJKVRFZZYBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-32-10-7-17(8-11-32)16-2-4-20(5-3-16)30-24-23-18(6-9-27-22(23)15-33)12-21(31-24)19-13-28-25(26)29-14-19/h2-6,9,12-15,17,22,27H,7-8,10-11H2,1H3,(H,30,31)(H2,26,28,29).
What are the key properties of 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde has a molecular weight of 441.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is sourced from PubChem (CID 174612113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).