N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C30H26ClF2N7O4 — CID 87483505

IUPACN-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3ncc(N(Cl)C(=O)c4ccc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)cc4)cn3)cc2)CC1
InChIInChI=1S/C30H26ClF2N7O4/c1-38-12-14-39(15-13-38)23-9-7-22(8-10-23)37-29-34-17-24(18-35-29)40(31)28(42)19-2-5-21(6-3-19)36-27(41)20-4-11-25-26(16-20)44-30(32,33)43-25/h2-11,16-18H,12-15H2,1H3,(H,36,41)(H,34,35,37)
InChIKeyMKJQYVFCFRQJKO-UHFFFAOYSA-N
MW622.03 g/mol
LogP5.35
Rot. Bonds7

About N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 87483505) has the molecular formula C30H26ClF2N7O4 and a molecular weight of 622.03 g/mol. Its IUPAC name is N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
PubChem CID87483505
Molecular FormulaC30H26ClF2N7O4
Molecular Weight622.03 g/mol
Exact Mass621.17
IUPAC NameN-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3ncc(N(Cl)C(=O)c4ccc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)cc4)cn3)cc2)CC1
InChIInChI=1S/C30H26ClF2N7O4/c1-38-12-14-39(15-13-38)23-9-7-22(8-10-23)37-29-34-17-24(18-35-29)40(31)28(42)19-2-5-21(6-3-19)36-27(41)20-4-11-25-26(16-20)44-30(32,33)43-25/h2-11,16-18H,12-15H2,1H3,(H,36,41)(H,34,35,37)
InChIKeyMKJQYVFCFRQJKO-UHFFFAOYSA-N
XLogP5.35
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.03
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 24823740
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 18272693
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(propylamino)pyridine-3-carboxamide
CID 109151220
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145
1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide
CID 59381886
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 109264917
2-N,2-N-diethyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2,4-dicarboxamide
CID 109088980
N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268738
N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109270326
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 109101872

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 87483505) is N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is CN1CCN(c2ccc(Nc3ncc(N(Cl)C(=O)c4ccc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)cc4)cn3)cc2)CC1.
What is the InChIKey of N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The InChIKey is MKJQYVFCFRQJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N7O4/c1-38-12-14-39(15-13-38)23-9-7-22(8-10-23)37-29-34-17-24(18-35-29)40(31)28(42)19-2-5-21(6-3-19)36-27(41)20-4-11-25-26(16-20)44-30(32,33)43-25/h2-11,16-18H,12-15H2,1H3,(H,36,41)(H,34,35,37).
What are the key properties of N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 622.03 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 87483505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).