[4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate

C22H26N6O3 — CID 174817692

IUPAC[4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate
SMILESCOc1ccc(Nc2ncc(N)c(Nc3ccc(OC(=O)NC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C22H26N6O3/c1-22(2,3)28-21(29)31-17-11-7-14(8-12-17)25-19-18(23)13-24-20(27-19)26-15-5-9-16(30-4)10-6-15/h5-13H,23H2,1-4H3,(H,28,29)(H2,24,25,26,27)
InChIKeyVLSYLPNOMDKIMT-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.44
Rot. Bonds6

About [4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate

[4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate (PubChem CID 174817692) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is [4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate
PubChem CID174817692
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name[4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate
SMILESCOc1ccc(Nc2ncc(N)c(Nc3ccc(OC(=O)NC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C22H26N6O3/c1-22(2,3)28-21(29)31-17-11-7-14(8-12-17)25-19-18(23)13-24-20(27-19)26-15-5-9-16(30-4)10-6-15/h5-13H,23H2,1-4H3,(H,28,29)(H2,24,25,26,27)
InChIKeyVLSYLPNOMDKIMT-UHFFFAOYSA-N
XLogP4.44
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate
CID 90389743
4-N-(4-methoxyphenyl)-2-N-(1-methylpyrazol-3-yl)pyrimidine-2,4,5-triamine
CID 90389872
N-tert-butyl-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109195102
4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 142898924
(7-methoxynaphthalen-2-yl) N-tert-butylcarbamate
CID 174705376
methyl 5-amino-6-(4-methoxyanilino)pyridine-2-carboxylate
CID 114404918
2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 175672865
1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 58640944
(4-hydroxyphenyl) N-tert-butylcarbamate
CID 19747177
2-N,4-N,6-N,8-N-tetrakis(4-methoxyphenyl)pyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine
CID 15629175
methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate
CID 177316720
ethyl 4-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]pyrimidin-4-yl]amino]phenoxy]butanoate;ethyl 4-[4-[[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]-5-nitropyrimidin-4-yl]amino]phenoxy]butanoate
CID 157221207

Frequently Asked Questions

What is the IUPAC name of [4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate?
The IUPAC name of [4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate (CID 174817692) is [4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate is COc1ccc(Nc2ncc(N)c(Nc3ccc(OC(=O)NC(C)(C)C)cc3)n2)cc1.
What is the InChIKey of [4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate?
The InChIKey is VLSYLPNOMDKIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-22(2,3)28-21(29)31-17-11-7-14(8-12-17)25-19-18(23)13-24-20(27-19)26-15-5-9-16(30-4)10-6-15/h5-13H,23H2,1-4H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of [4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate?
[4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate has a molecular weight of 422.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 174817692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).