methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine

C47H53F3N14O3 — CID 158644395

IUPACmethane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine
SMILESC.C.Cc1ccc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nn12.Nc1cccnc1.O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ccc(C(F)(F)F)n3n2)cc1)Nc1cccnc1
InChIInChI=1S/C23H20F3N7O2.C17H19N5O.C5H6N2.2CH4/c24-23(25,26)19-8-7-18-21(32-10-12-35-13-11-32)30-20(31-33(18)19)15-3-5-16(6-4-15)28-22(34)29-17-2-1-9-27-14-17;1-12-2-7-15-17(21-8-10-23-11-9-21)19-16(20-22(12)15)13-3-5-14(18)6-4-13;6-5-2-1-3-7-4-5;;/h1-9,14H,10-13H2,(H2,28,29,34);2-7H,8-11,18H2,1H3;1-4H,6H2;2*1H4
InChIKeyIATZUPBOKKBLQR-UHFFFAOYSA-N
MW919.03 g/mol
LogP8.35
Rot. Bonds6

About methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine

methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine (PubChem CID 158644395) has the molecular formula C47H53F3N14O3 and a molecular weight of 919.03 g/mol. Its IUPAC name is methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine.

Molecular Properties

Compound Namemethane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine
PubChem CID158644395
Molecular FormulaC47H53F3N14O3
Molecular Weight919.03 g/mol
Exact Mass918.44
IUPAC Namemethane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine
SMILESC.C.Cc1ccc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nn12.Nc1cccnc1.O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ccc(C(F)(F)F)n3n2)cc1)Nc1cccnc1
InChIInChI=1S/C23H20F3N7O2.C17H19N5O.C5H6N2.2CH4/c24-23(25,26)19-8-7-18-21(32-10-12-35-13-11-32)30-20(31-33(18)19)15-3-5-16(6-4-15)28-22(34)29-17-2-1-9-27-14-17;1-12-2-7-15-17(21-8-10-23-11-9-21)19-16(20-22(12)15)13-3-5-14(18)6-4-13;6-5-2-1-3-7-4-5;;/h1-9,14H,10-13H2,(H2,28,29,34);2-7H,8-11,18H2,1H3;1-4H,6H2;2*1H4
InChIKeyIATZUPBOKKBLQR-UHFFFAOYSA-N
XLogP8.35
TPSA204.27 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.03
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine with MolForge

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Related Compounds

Bay-41-8543
CID 9953906
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640
Pyrazolo pyrimidine, 27
CID 44233641
Wye-687
CID 25229450
Pyrazolo pyrimidine, 7
CID 44232914
5-[1-(1-Benzyl-piperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-1,3-dihydro-benzoimidazol-2-one
CID 44520817
US9266891, III-19
CID 90161075
1-{4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl}-3-pyridin-3-ylurea
CID 25195682
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
CID 25261230
methyl 4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(4-(3-pyridin-3-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 25261555

Frequently Asked Questions

What is the IUPAC name of methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine?
The IUPAC name of methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine (CID 158644395) is methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine.
What is the SMILES notation for methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine?
The canonical SMILES for methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine is C.C.Cc1ccc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nn12.Nc1cccnc1.O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ccc(C(F)(F)F)n3n2)cc1)Nc1cccnc1.
What is the InChIKey of methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine?
The InChIKey is IATZUPBOKKBLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2.C17H19N5O.C5H6N2.2CH4/c24-23(25,26)19-8-7-18-21(32-10-12-35-13-11-32)30-20(31-33(18)19)15-3-5-16(6-4-15)28-22(34)29-17-2-1-9-27-14-17;1-12-2-7-15-17(21-8-10-23-11-9-21)19-16(20-22(12)15)13-3-5-14(18)6-4-13;6-5-2-1-3-7-4-5;;/h1-9,14H,10-13H2,(H2,28,29,34);2-7H,8-11,18H2,1H3;1-4H,6H2;2*1H4.
What are the key properties of methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine?
methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine has a molecular weight of 919.03 g/mol, XLogP of 8.35, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea;pyridin-3-amine is sourced from PubChem (CID 158644395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).