[2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate

C21H17F2N7O3 — CID 171437404

IUPAC[2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate
SMILESCOc1c(Nc2nc(Nc3ccc(F)cc3F)ncc2OC=O)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H17F2N7O3/c1-30-10-25-19(29-30)13-4-3-5-16(18(13)32-2)26-20-17(33-11-31)9-24-21(28-20)27-15-7-6-12(22)8-14(15)23/h3-11H,1-2H3,(H2,24,26,27,28)
InChIKeyBJHSMUITTRKMPO-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.58
Rot. Bonds8

About [2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate

[2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate (PubChem CID 171437404) has the molecular formula C21H17F2N7O3 and a molecular weight of 453.41 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate
PubChem CID171437404
Molecular FormulaC21H17F2N7O3
Molecular Weight453.41 g/mol
Exact Mass453.14
IUPAC Name[2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate
SMILESCOc1c(Nc2nc(Nc3ccc(F)cc3F)ncc2OC=O)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H17F2N7O3/c1-30-10-25-19(29-30)13-4-3-5-16(18(13)32-2)26-20-17(33-11-31)9-24-21(28-20)27-15-7-6-12(22)8-14(15)23/h3-11H,1-2H3,(H2,24,26,27,28)
InChIKeyBJHSMUITTRKMPO-UHFFFAOYSA-N
XLogP3.58
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
CID 171626474
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
CID 171626655
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
CID 171437417
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid
CID 166064429
6-(2,6-difluorophenyl)-3-methoxy-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyridazin-4-amine
CID 158780222
ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate
CID 171626443
ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate
CID 171818458
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
CID 171437014
1-[6-[[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799198
ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate
CID 171818663
2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol
CID 176653431
1-[6-[[3-fluoro-5-(methylaminomethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799199

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate?
The IUPAC name of [2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate (CID 171437404) is [2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate?
The canonical SMILES for [2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate is COc1c(Nc2nc(Nc3ccc(F)cc3F)ncc2OC=O)cccc1-c1ncn(C)n1.
What is the InChIKey of [2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate?
The InChIKey is BJHSMUITTRKMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O3/c1-30-10-25-19(29-30)13-4-3-5-16(18(13)32-2)26-20-17(33-11-31)9-24-21(28-20)27-15-7-6-12(22)8-14(15)23/h3-11H,1-2H3,(H2,24,26,27,28).
What are the key properties of [2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate?
[2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate has a molecular weight of 453.41 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl] formate is sourced from PubChem (CID 171437404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).