4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide

C31H36N6O3 — CID 46244209

IUPAC4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5ccccc5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H36N6O3/c1-36-13-15-37(16-14-36)24-7-9-26(29(19-24)32-23-11-17-39-18-12-23)31(38)33-30-27-20-25(8-10-28(27)34-35-30)40-21-22-5-3-2-4-6-22/h2-10,19-20,23,32H,11-18,21H2,1H3,(H2,33,34,35,38)
InChIKeyYZYVIEXLEUDVCR-UHFFFAOYSA-N
MW540.67 g/mol
LogP4.74
Rot. Bonds8

About 4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide

4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide (PubChem CID 46244209) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
PubChem CID46244209
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5ccccc5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H36N6O3/c1-36-13-15-37(16-14-36)24-7-9-26(29(19-24)32-23-11-17-39-18-12-23)31(38)33-30-27-20-25(8-10-28(27)34-35-30)40-21-22-5-3-2-4-6-22/h2-10,19-20,23,32H,11-18,21H2,1H3,(H2,33,34,35,38)
InChIKeyYZYVIEXLEUDVCR-UHFFFAOYSA-N
XLogP4.74
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124
ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
CID 46244747
N-[5-[(2,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide
CID 58513770
N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 121418191
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351
N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 46244746
N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 156869938
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide
CID 158328882
N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(4-methoxybutyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 58513769
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-(4-propylpiperazin-1-yl)benzamide
CID 66736367
N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(3-methoxy-2,2-dimethylpropyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 58513791
N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
CID 66736280

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide (CID 46244209) is 4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5ccccc5)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide?
The InChIKey is YZYVIEXLEUDVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-36-13-15-37(16-14-36)24-7-9-26(29(19-24)32-23-11-17-39-18-12-23)31(38)33-30-27-20-25(8-10-28(27)34-35-30)40-21-22-5-3-2-4-6-22/h2-10,19-20,23,32H,11-18,21H2,1H3,(H2,33,34,35,38).
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide?
4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide has a molecular weight of 540.67 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide is sourced from PubChem (CID 46244209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).