4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide

C17H24N6O — CID 57334335

IUPAC4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide
SMILESCn1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)ccc2C(N)=O)cn1
InChIInChI=1S/C17H24N6O/c1-23-10-12(9-20-23)22-16-8-11(6-7-13(16)17(19)24)21-15-5-3-2-4-14(15)18/h6-10,14-15,21-22H,2-5,18H2,1H3,(H2,19,24)/t14-,15+/m0/s1
InChIKeyDTIQLYYFVADINX-LSDHHAIUSA-N
MW328.42 g/mol
LogP1.94
Rot. Bonds5

About 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide

4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide (PubChem CID 57334335) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide
PubChem CID57334335
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide
SMILESCn1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)ccc2C(N)=O)cn1
InChIInChI=1S/C17H24N6O/c1-23-10-12(9-20-23)22-16-8-11(6-7-13(16)17(19)24)21-15-5-3-2-4-14(15)18/h6-10,14-15,21-22H,2-5,18H2,1H3,(H2,19,24)/t14-,15+/m0/s1
InChIKeyDTIQLYYFVADINX-LSDHHAIUSA-N
XLogP1.94
TPSA110.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide?
The IUPAC name of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide (CID 57334335) is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide.
What is the SMILES notation for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide?
The canonical SMILES for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide is Cn1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)ccc2C(N)=O)cn1.
What is the InChIKey of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide?
The InChIKey is DTIQLYYFVADINX-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H24N6O/c1-23-10-12(9-20-23)22-16-8-11(6-7-13(16)17(19)24)21-15-5-3-2-4-14(15)18/h6-10,14-15,21-22H,2-5,18H2,1H3,(H2,19,24)/t14-,15+/m0/s1.
What are the key properties of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide?
4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide has a molecular weight of 328.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide is sourced from PubChem (CID 57334335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).