4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C35H32F3N9O3 — CID 118559034

IUPAC4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3C2CCCc3nn(C)cc32)c(OC)c1
InChIInChI=1S/C35H32F3N9O3/c1-46-18-25-26(44-46)5-4-6-27(25)47-33-30(32(41-19-42-33)40-17-22-11-12-24(49-2)16-28(22)50-3)31(45-47)20-7-9-21(10-8-20)34(48)43-29-15-23(13-14-39-29)35(36,37)38/h7-16,18-19,27H,4-6,17H2,1-3H3,(H,39,43,48)(H,40,41,42)
InChIKeyFQISFORJOGVPPB-UHFFFAOYSA-N
MW683.70 g/mol
LogP6.45
Rot. Bonds9

About 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118559034) has the molecular formula C35H32F3N9O3 and a molecular weight of 683.70 g/mol. Its IUPAC name is 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118559034
Molecular FormulaC35H32F3N9O3
Molecular Weight683.70 g/mol
Exact Mass683.26
IUPAC Name4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3C2CCCc3nn(C)cc32)c(OC)c1
InChIInChI=1S/C35H32F3N9O3/c1-46-18-25-26(44-46)5-4-6-27(25)47-33-30(32(41-19-42-33)40-17-22-11-12-24(49-2)16-28(22)50-3)31(45-47)20-7-9-21(10-8-20)34(48)43-29-15-23(13-14-39-29)35(36,37)38/h7-16,18-19,27H,4-6,17H2,1-3H3,(H,39,43,48)(H,40,41,42)
InChIKeyFQISFORJOGVPPB-UHFFFAOYSA-N
XLogP6.45
TPSA133.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.70
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118559034) is 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(CNc2ncnc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3C2CCCc3nn(C)cc32)c(OC)c1.
What is the InChIKey of 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is FQISFORJOGVPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N9O3/c1-46-18-25-26(44-46)5-4-6-27(25)47-33-30(32(41-19-42-33)40-17-22-11-12-24(49-2)16-28(22)50-3)31(45-47)20-7-9-21(10-8-20)34(48)43-29-15-23(13-14-39-29)35(36,37)38/h7-16,18-19,27H,4-6,17H2,1-3H3,(H,39,43,48)(H,40,41,42).
What are the key properties of 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 683.70 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118559034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).