2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C23H34N6O3 — CID 69376965

IUPAC2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(CN(C)c2cc(NCCc3ccc[nH]c3=O)ncn2)CC1
InChIInChI=1S/C23H34N6O3/c1-17(2)15-32-23(31)29-11-7-18(8-12-29)14-28(3)21-13-20(26-16-27-21)24-10-6-19-5-4-9-25-22(19)30/h4-5,9,13,16-18H,6-8,10-12,14-15H2,1-3H3,(H,25,30)(H,24,26,27)
InChIKeyHZAIGRGJRGDTLG-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.76
Rot. Bonds9

About 2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 69376965) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID69376965
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Name2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(CN(C)c2cc(NCCc3ccc[nH]c3=O)ncn2)CC1
InChIInChI=1S/C23H34N6O3/c1-17(2)15-32-23(31)29-11-7-18(8-12-29)14-28(3)21-13-20(26-16-27-21)24-10-6-19-5-4-9-25-22(19)30/h4-5,9,13,16-18H,6-8,10-12,14-15H2,1-3H3,(H,25,30)(H,24,26,27)
InChIKeyHZAIGRGJRGDTLG-UHFFFAOYSA-N
XLogP2.76
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11670315
tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 11511160
tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916
tert-butyl 4-[2-(2-oxo-1H-pyridin-3-yl)ethyl]piperidine-1-carboxylate
CID 19380941
tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11502566
tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11698241
1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate
CID 174510491
4-N-(cyclopropylmethyl)-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80796879
4-N-methyl-4-N-(piperidin-4-ylmethyl)-6-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 141132564
3-[4-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 126888381
[4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate
CID 69161935
4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid
CID 141132596

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 69376965) is 2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(CN(C)c2cc(NCCc3ccc[nH]c3=O)ncn2)CC1.
What is the InChIKey of 2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is HZAIGRGJRGDTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-17(2)15-32-23(31)29-11-7-18(8-12-29)14-28(3)21-13-20(26-16-27-21)24-10-6-19-5-4-9-25-22(19)30/h4-5,9,13,16-18H,6-8,10-12,14-15H2,1-3H3,(H,25,30)(H,24,26,27).
What are the key properties of 2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[methyl-[6-[2-(2-oxo-1H-pyridin-3-yl)ethylamino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 69376965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).