N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C34H43N7O4S — CID 123702797

IUPACN-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCNC(COCc5ccccc5)C4)c(C)cn3n2)c1
InChIInChI=1S/C34H43N7O4S/c1-4-25-13-14-29(38-46(3,43)44)28(18-25)34(42)40-16-9-8-12-31(40)30-19-32-36-33(24(2)20-41(32)37-30)39-17-15-35-27(21-39)23-45-22-26-10-6-5-7-11-26/h5-7,10-11,13-14,18-20,27,31,35,38H,4,8-9,12,15-17,21-23H2,1-3H3
InChIKeyKNWFEXCZIIBJAD-UHFFFAOYSA-N
MW645.83 g/mol
LogP4.33
Rot. Bonds10

About N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 123702797) has the molecular formula C34H43N7O4S and a molecular weight of 645.83 g/mol. Its IUPAC name is N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID123702797
Molecular FormulaC34H43N7O4S
Molecular Weight645.83 g/mol
Exact Mass645.31
IUPAC NameN-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCNC(COCc5ccccc5)C4)c(C)cn3n2)c1
InChIInChI=1S/C34H43N7O4S/c1-4-25-13-14-29(38-46(3,43)44)28(18-25)34(42)40-16-9-8-12-31(40)30-19-32-36-33(24(2)20-41(32)37-30)39-17-15-35-27(21-39)23-45-22-26-10-6-5-7-11-26/h5-7,10-11,13-14,18-20,27,31,35,38H,4,8-9,12,15-17,21-23H2,1-3H3
InChIKeyKNWFEXCZIIBJAD-UHFFFAOYSA-N
XLogP4.33
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.83
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 123702797) is N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCNC(COCc5ccccc5)C4)c(C)cn3n2)c1.
What is the InChIKey of N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is KNWFEXCZIIBJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O4S/c1-4-25-13-14-29(38-46(3,43)44)28(18-25)34(42)40-16-9-8-12-31(40)30-19-32-36-33(24(2)20-41(32)37-30)39-17-15-35-27(21-39)23-45-22-26-10-6-5-7-11-26/h5-7,10-11,13-14,18-20,27,31,35,38H,4,8-9,12,15-17,21-23H2,1-3H3.
What are the key properties of N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 645.83 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethyl-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 123702797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).