4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine

C25H22F6N4O3 — CID 134538853

IUPAC4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1nc(OC)c2c(COCc3ccccc3)nn(C(CC(F)(F)F)c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H22F6N4O3/c1-36-22-20-18(14-38-13-15-6-4-3-5-7-15)34-35(21(20)32-23(33-22)37-2)19(12-24(26,27)28)16-8-10-17(11-9-16)25(29,30)31/h3-11,19H,12-14H2,1-2H3
InChIKeySKSFCQSBJUUVFQ-UHFFFAOYSA-N
MW540.46 g/mol
LogP6.12
Rot. Bonds9

About 4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine

4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 134538853) has the molecular formula C25H22F6N4O3 and a molecular weight of 540.46 g/mol. Its IUPAC name is 4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine
PubChem CID134538853
Molecular FormulaC25H22F6N4O3
Molecular Weight540.46 g/mol
Exact Mass540.16
IUPAC Name4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1nc(OC)c2c(COCc3ccccc3)nn(C(CC(F)(F)F)c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H22F6N4O3/c1-36-22-20-18(14-38-13-15-6-4-3-5-7-15)34-35(21(20)32-23(33-22)37-2)19(12-24(26,27)28)16-8-10-17(11-9-16)25(29,30)31/h3-11,19H,12-14H2,1-2H3
InChIKeySKSFCQSBJUUVFQ-UHFFFAOYSA-N
XLogP6.12
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine (CID 134538853) is 4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine is COc1nc(OC)c2c(COCc3ccccc3)nn(C(CC(F)(F)F)c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is SKSFCQSBJUUVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N4O3/c1-36-22-20-18(14-38-13-15-6-4-3-5-7-15)34-35(21(20)32-23(33-22)37-2)19(12-24(26,27)28)16-8-10-17(11-9-16)25(29,30)31/h3-11,19H,12-14H2,1-2H3.
What are the key properties of 4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine?
4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 540.46 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-3-(phenylmethoxymethyl)-1-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 134538853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).