6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

C28H28ClF3N8 — CID 171781742

IUPAC6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(C3CC3)c3cnc(-c4c(Cl)cnn4C(C)C)nc32)cc1
InChIInChI=1S/C28H28ClF3N8/c1-15(2)38-14-22(28(30,31)32)35-26(38)19-7-5-17(6-8-19)13-39-27-20(23(37-39)18-9-10-18)11-33-25(36-27)24-21(29)12-34-40(24)16(3)4/h5-8,11-12,14-16,18H,9-10,13H2,1-4H3
InChIKeyXDUSUTPKAIACET-UHFFFAOYSA-N
MW569.04 g/mol
LogP7.31
Rot. Bonds7

About 6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 171781742) has the molecular formula C28H28ClF3N8 and a molecular weight of 569.04 g/mol. Its IUPAC name is 6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID171781742
Molecular FormulaC28H28ClF3N8
Molecular Weight569.04 g/mol
Exact Mass568.21
IUPAC Name6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(C3CC3)c3cnc(-c4c(Cl)cnn4C(C)C)nc32)cc1
InChIInChI=1S/C28H28ClF3N8/c1-15(2)38-14-22(28(30,31)32)35-26(38)19-7-5-17(6-8-19)13-39-27-20(23(37-39)18-9-10-18)11-33-25(36-27)24-21(29)12-34-40(24)16(3)4/h5-8,11-12,14-16,18H,9-10,13H2,1-4H3
InChIKeyXDUSUTPKAIACET-UHFFFAOYSA-N
XLogP7.31
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.04
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 171781742) is 6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(C3CC3)c3cnc(-c4c(Cl)cnn4C(C)C)nc32)cc1.
What is the InChIKey of 6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is XDUSUTPKAIACET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N8/c1-15(2)38-14-22(28(30,31)32)35-26(38)19-7-5-17(6-8-19)13-39-27-20(23(37-39)18-9-10-18)11-33-25(36-27)24-21(29)12-34-40(24)16(3)4/h5-8,11-12,14-16,18H,9-10,13H2,1-4H3.
What are the key properties of 6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 569.04 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-cyclopropyl-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 171781742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).