3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide

C53H43N11O4S — CID 160864808

IUPAC3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cnn3ccc(Nc4ccc(Oc5ccccc5)cc4)nc23)c1.c1ccc(Cn2cc(-c3cnn4ccc(Nc5ccc(Oc6ccccc6)cc5)nc34)cn2)cc1
InChIInChI=1S/C28H22N6O.C25H21N5O3S/c1-3-7-21(8-4-1)19-33-20-22(17-29-33)26-18-30-34-16-15-27(32-28(26)34)31-23-11-13-25(14-12-23)35-24-9-5-2-6-10-24;1-34(31,32)29-20-7-5-6-18(16-20)23-17-26-30-15-14-24(28-25(23)30)27-19-10-12-22(13-11-19)33-21-8-3-2-4-9-21/h1-18,20H,19H2,(H,31,32);2-17,29H,1H3,(H,27,28)
InChIKeySKYUDADCPLLOJW-UHFFFAOYSA-N
MW930.07 g/mol
LogP11.48
Rot. Bonds14

About 3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide

3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide (PubChem CID 160864808) has the molecular formula C53H43N11O4S and a molecular weight of 930.07 g/mol. Its IUPAC name is 3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide
PubChem CID160864808
Molecular FormulaC53H43N11O4S
Molecular Weight930.07 g/mol
Exact Mass929.32
IUPAC Name3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cnn3ccc(Nc4ccc(Oc5ccccc5)cc4)nc23)c1.c1ccc(Cn2cc(-c3cnn4ccc(Nc5ccc(Oc6ccccc6)cc5)nc34)cn2)cc1
InChIInChI=1S/C28H22N6O.C25H21N5O3S/c1-3-7-21(8-4-1)19-33-20-22(17-29-33)26-18-30-34-16-15-27(32-28(26)34)31-23-11-13-25(14-12-23)35-24-9-5-2-6-10-24;1-34(31,32)29-20-7-5-6-18(16-20)23-17-26-30-15-14-24(28-25(23)30)27-19-10-12-22(13-11-19)33-21-8-3-2-4-9-21/h1-18,20H,19H2,(H,31,32);2-17,29H,1H3,(H,27,28)
InChIKeySKYUDADCPLLOJW-UHFFFAOYSA-N
XLogP11.48
TPSA166.89 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.07
LogP ≤ 511.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

1-N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-methyl-3-N-methylsulfanylbenzene-1,3-diamine
CID 89315201
3-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 24864577
N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide
CID 71129784
N-[5-[[3-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide
CID 59662332
N-[5-[[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide
CID 59662357
3-(1-benzylpyrazol-4-yl)-N-cyclohexylpyrazolo[1,5-a]pyrimidin-5-amine
CID 143598135
N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 143597976
N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 118523966
N-[3-[5-(N-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide
CID 91147491
[3-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol
CID 59662425
3-[[3-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenol
CID 143598112
3-(1-methylpyrazol-4-yl)-N-(4-nitrosophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 89301431

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide?
The IUPAC name of 3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide (CID 160864808) is 3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for 3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cnn3ccc(Nc4ccc(Oc5ccccc5)cc4)nc23)c1.c1ccc(Cn2cc(-c3cnn4ccc(Nc5ccc(Oc6ccccc6)cc5)nc34)cn2)cc1.
What is the InChIKey of 3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide?
The InChIKey is SKYUDADCPLLOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O.C25H21N5O3S/c1-3-7-21(8-4-1)19-33-20-22(17-29-33)26-18-30-34-16-15-27(32-28(26)34)31-23-11-13-25(14-12-23)35-24-9-5-2-6-10-24;1-34(31,32)29-20-7-5-6-18(16-20)23-17-26-30-15-14-24(28-25(23)30)27-19-10-12-22(13-11-19)33-21-8-3-2-4-9-21/h1-18,20H,19H2,(H,31,32);2-17,29H,1H3,(H,27,28).
What are the key properties of 3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide?
3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide has a molecular weight of 930.07 g/mol, XLogP of 11.48, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 160864808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).