N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide

C28H30FN7O3S — CID 127036715

IUPACN'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(S(=O)(=O)/N=C/N(C)C)cnn12
InChIInChI=1S/C28H30FN7O3S/c1-19-15-22(29)9-10-24(19)33-26-23(28(37)35-13-11-21(12-14-35)20-7-5-4-6-8-20)16-30-27-25(17-31-36(26)27)40(38,39)32-18-34(2)3/h4-10,15-18,21,33H,11-14H2,1-3H3/b32-18+
InChIKeyQQVWQBOVNHLGMQ-KCSSXMTESA-N
MW563.66 g/mol
LogP4.22
Rot. Bonds7

About N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide

N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide (PubChem CID 127036715) has the molecular formula C28H30FN7O3S and a molecular weight of 563.66 g/mol. Its IUPAC name is N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide
PubChem CID127036715
Molecular FormulaC28H30FN7O3S
Molecular Weight563.66 g/mol
Exact Mass563.21
IUPAC NameN'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(S(=O)(=O)/N=C/N(C)C)cnn12
InChIInChI=1S/C28H30FN7O3S/c1-19-15-22(29)9-10-24(19)33-26-23(28(37)35-13-11-21(12-14-35)20-7-5-4-6-8-20)16-30-27-25(17-31-36(26)27)40(38,39)32-18-34(2)3/h4-10,15-18,21,33H,11-14H2,1-3H3/b32-18+
InChIKeyQQVWQBOVNHLGMQ-KCSSXMTESA-N
XLogP4.22
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide (CID 127036715) is N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide is Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(S(=O)(=O)/N=C/N(C)C)cnn12.
What is the InChIKey of N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide?
The InChIKey is QQVWQBOVNHLGMQ-KCSSXMTESA-N. The full InChI is InChI=1S/C28H30FN7O3S/c1-19-15-22(29)9-10-24(19)33-26-23(28(37)35-13-11-21(12-14-35)20-7-5-4-6-8-20)16-30-27-25(17-31-36(26)27)40(38,39)32-18-34(2)3/h4-10,15-18,21,33H,11-14H2,1-3H3/b32-18+.
What are the key properties of N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide?
N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide has a molecular weight of 563.66 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-N,N-dimethylmethanimidamide is sourced from PubChem (CID 127036715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).