N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide

C40H35F3N12O3 — CID 153393926

IUPACN-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide
SMILESCC(c1ncccn1)C1CN(C(=O)Nc2nc(-c3ccc(Nc4ccc(-c5ccc(F)cc5F)nc4NC(=O)N4CC(Oc5ncccn5)C4)cc3F)ccc2N)C1
InChIInChI=1S/C40H35F3N12O3/c1-22(35-45-12-2-13-46-35)23-18-54(19-23)39(56)52-36-31(44)8-9-32(50-36)28-7-5-25(17-30(28)43)49-34-11-10-33(27-6-4-24(41)16-29(27)42)51-37(34)53-40(57)55-20-26(21-55)58-38-47-14-3-15-48-38/h2-17,22-23,26,49H,18-21,44H2,1H3,(H,50,52,56)(H,51,53,57)
InChIKeyFKRZEZGXNYWDPA-UHFFFAOYSA-N
MW788.80 g/mol
LogP6.70
Rot. Bonds10

About N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide

N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide (PubChem CID 153393926) has the molecular formula C40H35F3N12O3 and a molecular weight of 788.80 g/mol. Its IUPAC name is N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide
PubChem CID153393926
Molecular FormulaC40H35F3N12O3
Molecular Weight788.80 g/mol
Exact Mass788.29
IUPAC NameN-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide
SMILESCC(c1ncccn1)C1CN(C(=O)Nc2nc(-c3ccc(Nc4ccc(-c5ccc(F)cc5F)nc4NC(=O)N4CC(Oc5ncccn5)C4)cc3F)ccc2N)C1
InChIInChI=1S/C40H35F3N12O3/c1-22(35-45-12-2-13-46-35)23-18-54(19-23)39(56)52-36-31(44)8-9-32(50-36)28-7-5-25(17-30(28)43)49-34-11-10-33(27-6-4-24(41)16-29(27)42)51-37(34)53-40(57)55-20-26(21-55)58-38-47-14-3-15-48-38/h2-17,22-23,26,49H,18-21,44H2,1H3,(H,50,52,56)(H,51,53,57)
InChIKeyFKRZEZGXNYWDPA-UHFFFAOYSA-N
XLogP6.70
TPSA189.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.80
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrazin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]urea
CID 59239188
1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67178880
Tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166634660
1-[4-(4-Morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 76317471
1-[4-(4-Morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea
CID 76332052
1-[4-[2-fluoro-4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 71113446
Ethyl 4-[[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 166636529
1-[4-[2-fluoro-4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone
CID 177372684
3-Benzyl-1-[5-(2-methoxypyrimidin-5-yl)pyridin-2-yl]-1-[4-[[4-(oxetan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 139534892
3-Benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea
CID 139534923
1-[4-[[4-(3-Hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyridin-2-yl]-3-(pyridin-2-ylmethyl)urea
CID 152392485
N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 10368431

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide?
The IUPAC name of N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide (CID 153393926) is N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide.
What is the SMILES notation for N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide?
The canonical SMILES for N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide is CC(c1ncccn1)C1CN(C(=O)Nc2nc(-c3ccc(Nc4ccc(-c5ccc(F)cc5F)nc4NC(=O)N4CC(Oc5ncccn5)C4)cc3F)ccc2N)C1.
What is the InChIKey of N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide?
The InChIKey is FKRZEZGXNYWDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N12O3/c1-22(35-45-12-2-13-46-35)23-18-54(19-23)39(56)52-36-31(44)8-9-32(50-36)28-7-5-25(17-30(28)43)49-34-11-10-33(27-6-4-24(41)16-29(27)42)51-37(34)53-40(57)55-20-26(21-55)58-38-47-14-3-15-48-38/h2-17,22-23,26,49H,18-21,44H2,1H3,(H,50,52,56)(H,51,53,57).
What are the key properties of N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide?
N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide has a molecular weight of 788.80 g/mol, XLogP of 6.70, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-6-[4-[[6-(2,4-difluorophenyl)-2-[(3-pyrimidin-2-yloxyazetidine-1-carbonyl)amino]-3-pyridinyl]amino]-2-fluorophenyl]-2-pyridinyl]-3-(1-pyrimidin-2-ylethyl)azetidine-1-carboxamide is sourced from PubChem (CID 153393926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).