4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane

C37H53F3N8O2 — CID 145145333

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane
SMILESCC(C)=CCCF.CCC.CNC.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)c(F)c4)c3C(=O)N(C)C)ccc2[nH]1
InChIInChI=1S/C26H27F2N7O2.C6H11F.C3H8.C2H7N/c1-15-12-17-19(32-15)5-7-21(23(17)28)37-25-22(26(36)34(2)3)24(30-14-31-25)33-16-4-6-20(18(27)13-16)35-10-8-29-9-11-35;1-6(2)4-3-5-7;2*1-3-2/h4-7,12-14,29,32H,8-11H2,1-3H3,(H,30,31,33);4H,3,5H2,1-2H3;3H2,1-2H3;3H,1-2H3
InChIKeyUYJQZPRFNJFUDJ-UHFFFAOYSA-N
MW698.88 g/mol
LogP7.76
Rot. Bonds8

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane (PubChem CID 145145333) has the molecular formula C37H53F3N8O2 and a molecular weight of 698.88 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane
PubChem CID145145333
Molecular FormulaC37H53F3N8O2
Molecular Weight698.88 g/mol
Exact Mass698.42
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane
SMILESCC(C)=CCCF.CCC.CNC.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)c(F)c4)c3C(=O)N(C)C)ccc2[nH]1
InChIInChI=1S/C26H27F2N7O2.C6H11F.C3H8.C2H7N/c1-15-12-17-19(32-15)5-7-21(23(17)28)37-25-22(26(36)34(2)3)24(30-14-31-25)33-16-4-6-20(18(27)13-16)35-10-8-29-9-11-35;1-6(2)4-3-5-7;2*1-3-2/h4-7,12-14,29,32H,8-11H2,1-3H3,(H,30,31,33);4H,3,5H2,1-2H3;3H2,1-2H3;3H,1-2H3
InChIKeyUYJQZPRFNJFUDJ-UHFFFAOYSA-N
XLogP7.76
TPSA110.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide
CID 134573352
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide
CID 122520918
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 122520593
ethanamine;ethane;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene;N-methylmethanamine
CID 145145424
azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone
CID 122521116
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-6-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 122521124
(3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone
CID 122520882
4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethylpyrimidine-5-carboxamide;N-ethyl-4-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
CID 160523076
N-ethyl-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide;N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide;N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carboxamide
CID 161240362
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(nitrosomethyl)-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;piperazine
CID 145145188
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-(3-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 122520662
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-N,N-dimethylpyrimidine-5-carboxamide
CID 122520928

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane (CID 145145333) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane is CC(C)=CCCF.CCC.CNC.Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)c(F)c4)c3C(=O)N(C)C)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane?
The InChIKey is UYJQZPRFNJFUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2.C6H11F.C3H8.C2H7N/c1-15-12-17-19(32-15)5-7-21(23(17)28)37-25-22(26(36)34(2)3)24(30-14-31-25)33-16-4-6-20(18(27)13-16)35-10-8-29-9-11-35;1-6(2)4-3-5-7;2*1-3-2/h4-7,12-14,29,32H,8-11H2,1-3H3,(H,30,31,33);4H,3,5H2,1-2H3;3H2,1-2H3;3H,1-2H3.
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane has a molecular weight of 698.88 g/mol, XLogP of 7.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)-N,N-dimethylpyrimidine-5-carboxamide;5-fluoro-2-methylpent-2-ene;N-methylmethanamine;propane is sourced from PubChem (CID 145145333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).