N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide

C41H42N6O2 — CID 171725784

IUPACN-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide
SMILESCc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCNC(=O)Cc4ccc(-c5ccccc5)cc4)c3)nc2c1-c1ccccc1
InChIInChI=1S/C41H42N6O2/c1-30-40(35-12-6-3-7-13-35)41-43-37(29-39(47(41)44-30)46-23-21-45(22-24-46)25-26-48)36-14-8-9-31(27-36)19-20-42-38(49)28-32-15-17-34(18-16-32)33-10-4-2-5-11-33/h2-18,27,29,48H,19-26,28H2,1H3,(H,42,49)
InChIKeyCONAGYCKTBYXBS-UHFFFAOYSA-N
MW650.83 g/mol
LogP6.05
Rot. Bonds11

About N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide

N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide (PubChem CID 171725784) has the molecular formula C41H42N6O2 and a molecular weight of 650.83 g/mol. Its IUPAC name is N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide
PubChem CID171725784
Molecular FormulaC41H42N6O2
Molecular Weight650.83 g/mol
Exact Mass650.34
IUPAC NameN-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide
SMILESCc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCNC(=O)Cc4ccc(-c5ccccc5)cc4)c3)nc2c1-c1ccccc1
InChIInChI=1S/C41H42N6O2/c1-30-40(35-12-6-3-7-13-35)41-43-37(29-39(47(41)44-30)46-23-21-45(22-24-46)25-26-48)36-14-8-9-31(27-36)19-20-42-38(49)28-32-15-17-34(18-16-32)33-10-4-2-5-11-33/h2-18,27,29,48H,19-26,28H2,1H3,(H,42,49)
InChIKeyCONAGYCKTBYXBS-UHFFFAOYSA-N
XLogP6.05
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide?
The IUPAC name of N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide (CID 171725784) is N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide.
What is the SMILES notation for N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide?
The canonical SMILES for N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide is Cc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCNC(=O)Cc4ccc(-c5ccccc5)cc4)c3)nc2c1-c1ccccc1.
What is the InChIKey of N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide?
The InChIKey is CONAGYCKTBYXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N6O2/c1-30-40(35-12-6-3-7-13-35)41-43-37(29-39(47(41)44-30)46-23-21-45(22-24-46)25-26-48)36-14-8-9-31(27-36)19-20-42-38(49)28-32-15-17-34(18-16-32)33-10-4-2-5-11-33/h2-18,27,29,48H,19-26,28H2,1H3,(H,42,49).
What are the key properties of N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide?
N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 650.83 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 171725784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).