tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate

C24H31N7O4 — CID 169494393

IUPACtert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNc2nccc(Nc3cc(C(=O)OC(C)(C)C)[nH]n3)n2)cc1
InChIInChI=1S/C24H31N7O4/c1-23(2,3)34-20(32)17-13-19(31-30-17)28-18-11-12-25-21(29-18)26-14-15-7-9-16(10-8-15)27-22(33)35-24(4,5)6/h7-13H,14H2,1-6H3,(H,27,33)(H3,25,26,28,29,30,31)
InChIKeyJQLMEZBHIJSVKR-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate

tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 169494393) has the molecular formula C24H31N7O4 and a molecular weight of 481.56 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate
PubChem CID169494393
Molecular FormulaC24H31N7O4
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Nametert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNc2nccc(Nc3cc(C(=O)OC(C)(C)C)[nH]n3)n2)cc1
InChIInChI=1S/C24H31N7O4/c1-23(2,3)34-20(32)17-13-19(31-30-17)28-18-11-12-25-21(29-18)26-14-15-7-9-16(10-8-15)27-22(33)35-24(4,5)6/h7-13H,14H2,1-6H3,(H,27,33)(H3,25,26,28,29,30,31)
InChIKeyJQLMEZBHIJSVKR-UHFFFAOYSA-N
XLogP4.86
TPSA143.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[3-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]acetate
CID 142226121
N-[4-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893768
N-[3-[[4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112891467
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112890483
N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide
CID 166810140
2-N-[(4-fluorophenyl)methyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112891595
tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate
CID 71971825
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
CID 107239586
4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891626
tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate
CID 107239619
tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 11569591

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate (CID 169494393) is tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate is CC(C)(C)OC(=O)Nc1ccc(CNc2nccc(Nc3cc(C(=O)OC(C)(C)C)[nH]n3)n2)cc1.
What is the InChIKey of tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate?
The InChIKey is JQLMEZBHIJSVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O4/c1-23(2,3)34-20(32)17-13-19(31-30-17)28-18-11-12-25-21(29-18)26-14-15-7-9-16(10-8-15)27-22(33)35-24(4,5)6/h7-13H,14H2,1-6H3,(H,27,33)(H3,25,26,28,29,30,31).
What are the key properties of tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate?
tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate has a molecular weight of 481.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 169494393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).