ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C30H36F3N7O2 — CID 143691260

IUPACethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCC.COc1cc(-c2cncc3c2cnn3C)ccc1NC(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H30F3N7O2.C2H6/c1-36-8-10-38(11-9-36)17-19-4-6-20(13-23(19)28(29,30)31)34-27(39)35-24-7-5-18(12-26(24)40-3)21-14-32-16-25-22(21)15-33-37(25)2;1-2/h4-7,12-16H,8-11,17H2,1-3H3,(H2,34,35,39);1-2H3
InChIKeyNJDSZJALLIJDQC-UHFFFAOYSA-N
MW583.66 g/mol
LogP6.08
Rot. Bonds6

About ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 143691260) has the molecular formula C30H36F3N7O2 and a molecular weight of 583.66 g/mol. Its IUPAC name is ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Nameethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID143691260
Molecular FormulaC30H36F3N7O2
Molecular Weight583.66 g/mol
Exact Mass583.29
IUPAC Nameethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCC.COc1cc(-c2cncc3c2cnn3C)ccc1NC(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H30F3N7O2.C2H6/c1-36-8-10-38(11-9-36)17-19-4-6-20(13-23(19)28(29,30)31)34-27(39)35-24-7-5-18(12-26(24)40-3)21-14-32-16-25-22(21)15-33-37(25)2;1-2/h4-7,12-16H,8-11,17H2,1-3H3,(H2,34,35,39);1-2H3
InChIKeyNJDSZJALLIJDQC-UHFFFAOYSA-N
XLogP6.08
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-N-cyclohexyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386878
N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-phenylpyrido[3,4-d]pyrimidin-2-amine
CID 73386874
8-cyclopropyl-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine
CID 73386970
8-N-(cyclohexylmethyl)-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73387066
8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 90000723
1-[3-[7-(2-Aminohexoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
CID 44528952
N-[3-[6-(4-amino-3-methoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]phenyl]morpholine-4-carboxamide
CID 162644068
8-N-tert-butyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386885
2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386886
N-[2-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386971
N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386977
8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine
CID 73386978

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 143691260) is ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CC.COc1cc(-c2cncc3c2cnn3C)ccc1NC(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is NJDSZJALLIJDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2.C2H6/c1-36-8-10-38(11-9-36)17-19-4-6-20(13-23(19)28(29,30)31)34-27(39)35-24-7-5-18(12-26(24)40-3)21-14-32-16-25-22(21)15-33-37(25)2;1-2/h4-7,12-16H,8-11,17H2,1-3H3,(H2,34,35,39);1-2H3.
What are the key properties of ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 583.66 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143691260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).