4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide

C30H31FN6O2 — CID 134541768

IUPAC4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
SMILESCOc1cnc(Nc2ccc(C(=O)Nc3cc(CN4CCNCC4)ccc3C)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C30H31FN6O2/c1-20-3-4-21(19-37-15-13-32-14-16-37)17-26(20)35-29(38)23-7-11-25(12-8-23)34-30-33-18-27(39-2)28(36-30)22-5-9-24(31)10-6-22/h3-12,17-18,32H,13-16,19H2,1-2H3,(H,35,38)(H,33,34,36)
InChIKeyWYHPISBTZATFCU-UHFFFAOYSA-N
MW526.62 g/mol
LogP5.00
Rot. Bonds8

About 4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide

4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide (PubChem CID 134541768) has the molecular formula C30H31FN6O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
PubChem CID134541768
Molecular FormulaC30H31FN6O2
Molecular Weight526.62 g/mol
Exact Mass526.25
IUPAC Name4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
SMILESCOc1cnc(Nc2ccc(C(=O)Nc3cc(CN4CCNCC4)ccc3C)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C30H31FN6O2/c1-20-3-4-21(19-37-15-13-32-14-16-37)17-26(20)35-29(38)23-7-11-25(12-8-23)34-30-33-18-27(39-2)28(36-30)22-5-9-24(31)10-6-22/h3-12,17-18,32H,13-16,19H2,1-2H3,(H,35,38)(H,33,34,36)
InChIKeyWYHPISBTZATFCU-UHFFFAOYSA-N
XLogP5.00
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541427
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541388
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127038573
4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 134541306
4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 134541765
4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
CID 127025205
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen
CID 145476375
N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 141359251
methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 10188302
N-[4-(dideuteriomethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 87501690
N-(5-hydroxy-2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 141359113
ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide)
CID 162218775

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide (CID 134541768) is 4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide is COc1cnc(Nc2ccc(C(=O)Nc3cc(CN4CCNCC4)ccc3C)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide?
The InChIKey is WYHPISBTZATFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2/c1-20-3-4-21(19-37-15-13-32-14-16-37)17-26(20)35-29(38)23-7-11-25(12-8-23)34-30-33-18-27(39-2)28(36-30)22-5-9-24(31)10-6-22/h3-12,17-18,32H,13-16,19H2,1-2H3,(H,35,38)(H,33,34,36).
What are the key properties of 4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide?
4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide has a molecular weight of 526.62 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 134541768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).