4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde

C23H26N6O5 — CID 172628760

IUPAC4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde
SMILESCN1CCC(Oc2cccc(Nc3nc(Nc4cccc(C(O)(O)O)c4)ncc3C=O)n2)CC1
InChIInChI=1S/C23H26N6O5/c1-29-10-8-18(9-11-29)34-20-7-3-6-19(26-20)27-21-15(14-30)13-24-22(28-21)25-17-5-2-4-16(12-17)23(31,32)33/h2-7,12-14,18,31-33H,8-11H2,1H3,(H2,24,25,26,27,28)
InChIKeyQWDRCSXAIXPANL-UHFFFAOYSA-N
MW466.50 g/mol
LogP1.73
Rot. Bonds8

About 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde

4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde (PubChem CID 172628760) has the molecular formula C23H26N6O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde
PubChem CID172628760
Molecular FormulaC23H26N6O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde
SMILESCN1CCC(Oc2cccc(Nc3nc(Nc4cccc(C(O)(O)O)c4)ncc3C=O)n2)CC1
InChIInChI=1S/C23H26N6O5/c1-29-10-8-18(9-11-29)34-20-7-3-6-19(26-20)27-21-15(14-30)13-24-22(28-21)25-17-5-2-4-16(12-17)23(31,32)33/h2-7,12-14,18,31-33H,8-11H2,1H3,(H2,24,25,26,27,28)
InChIKeyQWDRCSXAIXPANL-UHFFFAOYSA-N
XLogP1.73
TPSA152.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde with MolForge

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Related Compounds

4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine
CID 172628759
N-ethyl-4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-(3-phenylanilino)pyrimidine-5-carboxamide
CID 172629254
4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen
CID 172628794
N-methyl-6-(1-methylpiperidin-4-yl)oxypyridin-2-amine
CID 45097725
2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide
CID 172628938
4-[(6-cyclopropyloxy-2-pyridinyl)amino]-N-ethyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557902
4-[3-(1-methylpiperidin-4-yl)oxyanilino]-2-[(1-methylpyrazol-4-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 172628955
3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66873220
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381829
6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 172629009
4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid
CID 66637738
2,4-difluoro-N-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]benzamide;hydrochloride
CID 69074371

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde (CID 172628760) is 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde is CN1CCC(Oc2cccc(Nc3nc(Nc4cccc(C(O)(O)O)c4)ncc3C=O)n2)CC1.
What is the InChIKey of 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde?
The InChIKey is QWDRCSXAIXPANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-29-10-8-18(9-11-29)34-20-7-3-6-19(26-20)27-21-15(14-30)13-24-22(28-21)25-17-5-2-4-16(12-17)23(31,32)33/h2-7,12-14,18,31-33H,8-11H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde?
4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde has a molecular weight of 466.50 g/mol, XLogP of 1.73, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 172628760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).