N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

C27H31F3N8O — CID 162600455

IUPACN-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCN/C(=C\N(N)c1cc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)ccc1C)c1cncnc1
InChIInChI=1S/C27H31F3N8O/c1-18-4-5-22(13-25(18)38(31)16-24(32-2)20-14-33-17-34-15-20)35-26(39)19-10-21(27(28,29)30)12-23(11-19)37-8-6-36(3)7-9-37/h4-5,10-17,32H,6-9,31H2,1-3H3,(H,35,39)/b24-16-
InChIKeyRHZGIOKRQIWPRF-JLPGSUDCSA-N
MW540.59 g/mol
LogP3.71
Rot. Bonds7

About N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 162600455) has the molecular formula C27H31F3N8O and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID162600455
Molecular FormulaC27H31F3N8O
Molecular Weight540.59 g/mol
Exact Mass540.26
IUPAC NameN-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCN/C(=C\N(N)c1cc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)ccc1C)c1cncnc1
InChIInChI=1S/C27H31F3N8O/c1-18-4-5-22(13-25(18)38(31)16-24(32-2)20-14-33-17-34-15-20)35-26(39)19-10-21(27(28,29)30)12-23(11-19)37-8-6-36(3)7-9-37/h4-5,10-17,32H,6-9,31H2,1-3H3,(H,35,39)/b24-16-
InChIKeyRHZGIOKRQIWPRF-JLPGSUDCSA-N
XLogP3.71
TPSA102.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide
CID 162544598
N-[3-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 159557536
3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-(methylamino)ethenyl]-aminoamino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 162600407
N-(3-formamido-4-methylphenyl)-3-pyrrolidin-1-yl-5-(trifluoromethyl)benzamide
CID 130182759
5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide
CID 118009697
N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 167147884
3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 44547277
4-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 150257198
N-[4-methyl-3-(3-pyrimidin-5-ylprop-2-enoylamino)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 75282030
N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153217
3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 25153897
3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71035195

Frequently Asked Questions

What is the IUPAC name of N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 162600455) is N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is CN/C(=C\N(N)c1cc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)ccc1C)c1cncnc1.
What is the InChIKey of N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is RHZGIOKRQIWPRF-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H31F3N8O/c1-18-4-5-22(13-25(18)38(31)16-24(32-2)20-14-33-17-34-15-20)35-26(39)19-10-21(27(28,29)30)12-23(11-19)37-8-6-36(3)7-9-37/h4-5,10-17,32H,6-9,31H2,1-3H3,(H,35,39)/b24-16-.
What are the key properties of N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 540.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[amino-[(Z)-2-(methylamino)-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162600455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).