tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate

C22H29FN8O3 — CID 154632214

IUPACtert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate
SMILESCNc1cc(C)nc(Nc2ccc(OC)c(-n3cc(CN(C)C(=O)OC(C)(C)C)nn3)c2F)n1
InChIInChI=1S/C22H29FN8O3/c1-13-10-17(24-5)27-20(25-13)26-15-8-9-16(33-7)19(18(15)23)31-12-14(28-29-31)11-30(6)21(32)34-22(2,3)4/h8-10,12H,11H2,1-7H3,(H2,24,25,26,27)
InChIKeySWEPBCXKVYMXFJ-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate (PubChem CID 154632214) has the molecular formula C22H29FN8O3 and a molecular weight of 472.53 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate
PubChem CID154632214
Molecular FormulaC22H29FN8O3
Molecular Weight472.53 g/mol
Exact Mass472.23
IUPAC Nametert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate
SMILESCNc1cc(C)nc(Nc2ccc(OC)c(-n3cc(CN(C)C(=O)OC(C)(C)C)nn3)c2F)n1
InChIInChI=1S/C22H29FN8O3/c1-13-10-17(24-5)27-20(25-13)26-15-8-9-16(33-7)19(18(15)23)31-12-14(28-29-31)11-30(6)21(32)34-22(2,3)4/h8-10,12H,11H2,1-7H3,(H2,24,25,26,27)
InChIKeySWEPBCXKVYMXFJ-UHFFFAOYSA-N
XLogP3.67
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-N-(2-fluoro-4-methoxy-3-pyrazol-1-ylphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 151454764
2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 155175835
2-N-(2-chloro-4-methoxy-3-pyrazol-1-ylphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146554185
2-N-[3-[4-(aminomethyl)pyrazol-1-yl]-4-methoxyphenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146315861
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
2-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 162651371
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112922746
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
N-benzyl-2-(2-methoxy-5-methylanilino)-N,6-dimethylpyrimidine-4-carboxamide
CID 109328390
2-N-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146397993
tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 122520279
2-N-[3-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-2,4-difluorophenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[2-fluoro-4-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-fluoro-2-methoxy-3-[4-(methylaminomethyl)pyrazol-1-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[4-(methylaminomethyl)-2-pyridinyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;N-[[6-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]-7H-cyclopenta[c]pyridin-5-yl]methyl]acetamide
CID 167564215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate (CID 154632214) is tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate is CNc1cc(C)nc(Nc2ccc(OC)c(-n3cc(CN(C)C(=O)OC(C)(C)C)nn3)c2F)n1.
What is the InChIKey of tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate?
The InChIKey is SWEPBCXKVYMXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN8O3/c1-13-10-17(24-5)27-20(25-13)26-15-8-9-16(33-7)19(18(15)23)31-12-14(28-29-31)11-30(6)21(32)34-22(2,3)4/h8-10,12H,11H2,1-7H3,(H2,24,25,26,27).
What are the key properties of tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 472.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 154632214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).