4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide

C37H41F4N7O4 — CID 69062231

IUPAC4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide
SMILESCC[C@@H](C)NC(=O)CCc1ccc(Oc2nc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)ncc2C(=O)Nc2c(F)cc(F)cc2F)c(OC)c1
InChIInChI=1S/C37H41F4N7O4/c1-6-21(2)43-33(49)12-8-23-7-11-31(32(15-23)51-5)52-36-26(35(50)45-34-28(40)16-24(38)17-29(34)41)19-42-37(46-36)44-25-9-10-30(27(39)18-25)48-14-13-47(4)22(3)20-48/h7,9-11,15-19,21-22H,6,8,12-14,20H2,1-5H3,(H,43,49)(H,45,50)(H,42,44,46)/t21-,22?/m1/s1
InChIKeyOIIPPICMCNNFRM-ZMFCMNQTSA-N
MW723.77 g/mol
LogP6.82
Rot. Bonds13

About 4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide

4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide (PubChem CID 69062231) has the molecular formula C37H41F4N7O4 and a molecular weight of 723.77 g/mol. Its IUPAC name is 4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide
PubChem CID69062231
Molecular FormulaC37H41F4N7O4
Molecular Weight723.77 g/mol
Exact Mass723.32
IUPAC Name4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide
SMILESCC[C@@H](C)NC(=O)CCc1ccc(Oc2nc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)ncc2C(=O)Nc2c(F)cc(F)cc2F)c(OC)c1
InChIInChI=1S/C37H41F4N7O4/c1-6-21(2)43-33(49)12-8-23-7-11-31(32(15-23)51-5)52-36-26(35(50)45-34-28(40)16-24(38)17-29(34)41)19-42-37(46-36)44-25-9-10-30(27(39)18-25)48-14-13-47(4)22(3)20-48/h7,9-11,15-19,21-22H,6,8,12-14,20H2,1-5H3,(H,43,49)(H,45,50)(H,42,44,46)/t21-,22?/m1/s1
InChIKeyOIIPPICMCNNFRM-ZMFCMNQTSA-N
XLogP6.82
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.77
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide
CID 69067062
4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide
CID 69063999
N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide
CID 91034720
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide
CID 69066962
4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69066170
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69066789
2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-methoxy-4-[3-oxo-3-(propan-2-ylamino)propyl]phenoxy]pyrimidine-5-carboxamide
CID 69063164
4-[5-[3-(diethylamino)-3-oxopropyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
CID 69062548
N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69064706
[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 154456484
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-imidazol-1-ylbutoxy)anilino]-4-(2-methoxy-4-propylphenoxy)pyrimidine-5-carboxamide
CID 69071663
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
CID 69066864

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide (CID 69062231) is 4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide is CC[C@@H](C)NC(=O)CCc1ccc(Oc2nc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)ncc2C(=O)Nc2c(F)cc(F)cc2F)c(OC)c1.
What is the InChIKey of 4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is OIIPPICMCNNFRM-ZMFCMNQTSA-N. The full InChI is InChI=1S/C37H41F4N7O4/c1-6-21(2)43-33(49)12-8-23-7-11-31(32(15-23)51-5)52-36-26(35(50)45-34-28(40)16-24(38)17-29(34)41)19-42-37(46-36)44-25-9-10-30(27(39)18-25)48-14-13-47(4)22(3)20-48/h7,9-11,15-19,21-22H,6,8,12-14,20H2,1-5H3,(H,43,49)(H,45,50)(H,42,44,46)/t21-,22?/m1/s1.
What are the key properties of 4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide?
4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 723.77 g/mol, XLogP of 6.82, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 69062231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).