2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine

C27H39N5 — CID 86766090

IUPAC2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine
SMILESCCc1nn2c(C)cc(C)nc2c1Cc1ccc(CCCN2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C27H39N5/c1-6-26-25(27-28-21(4)18-22(5)32(27)29-26)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h9-12,18,20H,6-8,13-17,19H2,1-5H3
InChIKeyDFFKMCAWTADECS-UHFFFAOYSA-N
MW433.64 g/mol
LogP4.46
Rot. Bonds8

About 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine

2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 86766090) has the molecular formula C27H39N5 and a molecular weight of 433.64 g/mol. Its IUPAC name is 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine
PubChem CID86766090
Molecular FormulaC27H39N5
Molecular Weight433.64 g/mol
Exact Mass433.32
IUPAC Name2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine
SMILESCCc1nn2c(C)cc(C)nc2c1Cc1ccc(CCCN2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C27H39N5/c1-6-26-25(27-28-21(4)18-22(5)32(27)29-26)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h9-12,18,20H,6-8,13-17,19H2,1-5H3
InChIKeyDFFKMCAWTADECS-UHFFFAOYSA-N
XLogP4.46
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine (CID 86766090) is 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine is CCc1nn2c(C)cc(C)nc2c1Cc1ccc(CCCN2CCN(C(C)C)CC2)cc1.
What is the InChIKey of 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is DFFKMCAWTADECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5/c1-6-26-25(27-28-21(4)18-22(5)32(27)29-26)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h9-12,18,20H,6-8,13-17,19H2,1-5H3.
What are the key properties of 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine?
2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 433.64 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 86766090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).