N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide

C30H26ClF4N7O2 — CID 59381887

IUPACN-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cc(C(F)(F)F)ccc5F)ccc4Cl)cn3)cc2)CC1
InChIInChI=1S/C30H26ClF4N7O2/c1-41-10-12-42(13-11-41)22-6-3-19(4-7-22)40-29-36-16-21(17-37-29)39-27(43)23-15-20(5-8-25(23)31)38-28(44)24-14-18(30(33,34)35)2-9-26(24)32/h2-9,14-17H,10-13H2,1H3,(H,38,44)(H,39,43)(H,36,37,40)
InChIKeyFKMDNIQQDCXFGV-UHFFFAOYSA-N
MW628.03 g/mol
LogP6.29
Rot. Bonds7

About N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 59381887) has the molecular formula C30H26ClF4N7O2 and a molecular weight of 628.03 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID59381887
Molecular FormulaC30H26ClF4N7O2
Molecular Weight628.03 g/mol
Exact Mass627.18
IUPAC NameN-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cc(C(F)(F)F)ccc5F)ccc4Cl)cn3)cc2)CC1
InChIInChI=1S/C30H26ClF4N7O2/c1-41-10-12-42(13-11-41)22-6-3-19(4-7-22)40-29-36-16-21(17-37-29)39-27(43)23-15-20(5-8-25(23)31)38-28(44)24-14-18(30(33,34)35)2-9-26(24)32/h2-9,14-17H,10-13H2,1H3,(H,38,44)(H,39,43)(H,36,37,40)
InChIKeyFKMDNIQQDCXFGV-UHFFFAOYSA-N
XLogP6.29
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.03
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 59381887) is N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide is CN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cc(C(F)(F)F)ccc5F)ccc4Cl)cn3)cc2)CC1.
What is the InChIKey of N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is FKMDNIQQDCXFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF4N7O2/c1-41-10-12-42(13-11-41)22-6-3-19(4-7-22)40-29-36-16-21(17-37-29)39-27(43)23-15-20(5-8-25(23)31)38-28(44)24-14-18(30(33,34)35)2-9-26(24)32/h2-9,14-17H,10-13H2,1H3,(H,38,44)(H,39,43)(H,36,37,40).
What are the key properties of N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 628.03 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59381887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).