tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine

C42H55ClN12O4 — CID 167534054

IUPACtert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine
SMILESC/N=C/C(=CN)Nc1nccc(-c2ccc(CNC(=O)OC(C)(C)C)c(C)c2)n1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C.Cn1cc(N)cn1
InChIInChI=1S/C21H28N6O2.C17H20ClN3O2.C4H7N3/c1-14-10-15(6-7-16(14)12-25-20(28)29-21(2,3)4)18-8-9-24-19(27-18)26-17(11-22)13-23-5;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;1-7-3-4(5)2-6-7/h6-11,13H,12,22H2,1-5H3,(H,25,28)(H,24,26,27);5-9H,10H2,1-4H3,(H,20,22);2-3H,5H2,1H3/b17-11?,23-13+;;
InChIKeyUBSCAQIHLBXXBW-BZXSOVMMSA-N
MW827.44 g/mol
LogP7.52
Rot. Bonds9

About tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine

tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine (PubChem CID 167534054) has the molecular formula C42H55ClN12O4 and a molecular weight of 827.44 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine
PubChem CID167534054
Molecular FormulaC42H55ClN12O4
Molecular Weight827.44 g/mol
Exact Mass826.42
IUPAC Nametert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine
SMILESC/N=C/C(=CN)Nc1nccc(-c2ccc(CNC(=O)OC(C)(C)C)c(C)c2)n1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C.Cn1cc(N)cn1
InChIInChI=1S/C21H28N6O2.C17H20ClN3O2.C4H7N3/c1-14-10-15(6-7-16(14)12-25-20(28)29-21(2,3)4)18-8-9-24-19(27-18)26-17(11-22)13-23-5;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;1-7-3-4(5)2-6-7/h6-11,13H,12,22H2,1-5H3,(H,25,28)(H,24,26,27);5-9H,10H2,1-4H3,(H,20,22);2-3H,5H2,1H3/b17-11?,23-13+;;
InChIKeyUBSCAQIHLBXXBW-BZXSOVMMSA-N
XLogP7.52
TPSA222.47 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.44
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine with MolForge

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Related Compounds

tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 159234236
(E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine
CID 144863361
tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate
CID 153363911
(2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167673042
1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one
CID 167571376
tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 153364009
3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one
CID 158423361
1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 118139627
tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate
CID 123374065
tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
CID 167590977
[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate
CID 174914574
tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 167696077

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine?
The IUPAC name of tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine (CID 167534054) is tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine.
What is the SMILES notation for tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine?
The canonical SMILES for tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine is C/N=C/C(=CN)Nc1nccc(-c2ccc(CNC(=O)OC(C)(C)C)c(C)c2)n1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C.Cn1cc(N)cn1.
What is the InChIKey of tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine?
The InChIKey is UBSCAQIHLBXXBW-BZXSOVMMSA-N. The full InChI is InChI=1S/C21H28N6O2.C17H20ClN3O2.C4H7N3/c1-14-10-15(6-7-16(14)12-25-20(28)29-21(2,3)4)18-8-9-24-19(27-18)26-17(11-22)13-23-5;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;1-7-3-4(5)2-6-7/h6-11,13H,12,22H2,1-5H3,(H,25,28)(H,24,26,27);5-9H,10H2,1-4H3,(H,20,22);2-3H,5H2,1H3/b17-11?,23-13+;;.
What are the key properties of tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine?
tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine has a molecular weight of 827.44 g/mol, XLogP of 7.52, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine is sourced from PubChem (CID 167534054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).