4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine

C22H27FN6 — CID 142808296

IUPAC4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine
SMILESCCN(Cc1cccc(F)c1)C1=NC(Nn2cc(C3CC3)cn2)C=C(C)C(C)=N1
InChIInChI=1S/C22H27FN6/c1-4-28(13-17-6-5-7-20(23)11-17)22-25-16(3)15(2)10-21(26-22)27-29-14-19(12-24-29)18-8-9-18/h5-7,10-12,14,18,21,27H,4,8-9,13H2,1-3H3
InChIKeyCTSWQJLEGYQCJV-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.07
Rot. Bonds6

About 4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine

4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine (PubChem CID 142808296) has the molecular formula C22H27FN6 and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine
PubChem CID142808296
Molecular FormulaC22H27FN6
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC Name4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine
SMILESCCN(Cc1cccc(F)c1)C1=NC(Nn2cc(C3CC3)cn2)C=C(C)C(C)=N1
InChIInChI=1S/C22H27FN6/c1-4-28(13-17-6-5-7-20(23)11-17)22-25-16(3)15(2)10-21(26-22)27-29-14-19(12-24-29)18-8-9-18/h5-7,10-12,14,18,21,27H,4,8-9,13H2,1-3H3
InChIKeyCTSWQJLEGYQCJV-UHFFFAOYSA-N
XLogP4.07
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 163302540
5,6-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoro-1-phenylethyl)-2H-pyrimidin-4-amine
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CID 109583697
1-ethyl-3-[2-(4-fluoro-2-methylphenyl)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 109584515
1-ethyl-3-[1-(3-fluoro-4-methylphenyl)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 109658369
3-[2-(4-Fluorophenyl)ethyl]-1,2-dimethyl-1-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]guanidine
CID 109837808
3-Ethyl-2-[(2-fluorophenyl)methyl]-1-methyl-1-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]guanidine
CID 109838228
3-Ethyl-2-[2-(2-fluorophenyl)ethyl]-1-methyl-1-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]guanidine
CID 109838278
2-[(2,5-Difluorophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]guanidine
CID 109838396
3-[2-(2,3-Difluorophenyl)ethyl]-1,2-dimethyl-1-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]guanidine
CID 109838428
3-[2-[(4-Fluorophenyl)methyl-methylamino]ethyl]-1,2-dimethyl-1-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]guanidine
CID 109838474
3-[2-(2-Fluorophenyl)cyclopropyl]-1,2-dimethyl-1-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]guanidine
CID 109838686

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine?
The IUPAC name of 4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine (CID 142808296) is 4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine.
What is the SMILES notation for 4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine?
The canonical SMILES for 4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine is CCN(Cc1cccc(F)c1)C1=NC(Nn2cc(C3CC3)cn2)C=C(C)C(C)=N1.
What is the InChIKey of 4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine?
The InChIKey is CTSWQJLEGYQCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6/c1-4-28(13-17-6-5-7-20(23)11-17)22-25-16(3)15(2)10-21(26-22)27-29-14-19(12-24-29)18-8-9-18/h5-7,10-12,14,18,21,27H,4,8-9,13H2,1-3H3.
What are the key properties of 4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine?
4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine has a molecular weight of 394.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-cyclopropylpyrazol-1-yl)-2-N-ethyl-2-N-[(3-fluorophenyl)methyl]-6,7-dimethyl-4H-1,3-diazepine-2,4-diamine is sourced from PubChem (CID 142808296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).