4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde

C22H31N7O — CID 166686063

IUPAC4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde
SMILESCCC1CCCCN1c1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1C=O
InChIInChI=1S/C22H31N7O/c1-3-18-6-4-5-9-29(18)21-17(16-30)14-24-22(26-21)25-20-8-7-19(15-23-20)28-12-10-27(2)11-13-28/h7-8,14-16,18H,3-6,9-13H2,1-2H3,(H,23,24,25,26)
InChIKeyWUENEMREURZAQE-UHFFFAOYSA-N
MW409.54 g/mol
LogP2.95
Rot. Bonds6

About 4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde

4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde (PubChem CID 166686063) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde
PubChem CID166686063
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde
SMILESCCC1CCCCN1c1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1C=O
InChIInChI=1S/C22H31N7O/c1-3-18-6-4-5-9-29(18)21-17(16-30)14-24-22(26-21)25-20-8-7-19(15-23-20)28-12-10-27(2)11-13-28/h7-8,14-16,18H,3-6,9-13H2,1-2H3,(H,23,24,25,26)
InChIKeyWUENEMREURZAQE-UHFFFAOYSA-N
XLogP2.95
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde with MolForge

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Related Compounds

2-(2-ethylpiperidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 112900963
4-(cyclopentylamino)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbaldehyde
CID 10067549
4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one
CID 118462048
(5S)-5-ethyl-1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazolidin-3-one
CID 138595624
8-cyclopentyl-5-ethyl-2-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pteridin-6-one
CID 162655779
2,5,9-trimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 162515951
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 151602434
9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 164834463
8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one
CID 137497314
8-cyclopentyl-6-(2-ethoxyethenyl)-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 90280914
tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate
CID 87616889
5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4S)-4-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 155511235

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde (CID 166686063) is 4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde is CCC1CCCCN1c1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1C=O.
What is the InChIKey of 4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde?
The InChIKey is WUENEMREURZAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c1-3-18-6-4-5-9-29(18)21-17(16-30)14-24-22(26-21)25-20-8-7-19(15-23-20)28-12-10-27(2)11-13-28/h7-8,14-16,18H,3-6,9-13H2,1-2H3,(H,23,24,25,26).
What are the key properties of 4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde?
4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde has a molecular weight of 409.54 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 166686063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).