4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

C27H30ClFN6O2 — CID 130206747

IUPAC4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccc(N4C=C(C)N[C@@H](C)C4)c(F)c3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C27H30ClFN6O2/c1-16-14-35(15-17(2)33-16)23-8-7-21(11-22(23)29)34-27-31-12-18(13-32-27)5-6-19-9-20(26(36)30-3)10-24(37-4)25(19)28/h7-14,17,33H,5-6,15H2,1-4H3,(H,30,36)(H,31,32,34)/t17-/m0/s1
InChIKeyRTXIOEKRSDDWOY-KRWDZBQOSA-N
MW525.03 g/mol
LogP4.83
Rot. Bonds8

About 4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 130206747) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
PubChem CID130206747
Molecular FormulaC27H30ClFN6O2
Molecular Weight525.03 g/mol
Exact Mass524.21
IUPAC Name4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccc(N4C=C(C)N[C@@H](C)C4)c(F)c3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C27H30ClFN6O2/c1-16-14-35(15-17(2)33-16)23-8-7-21(11-22(23)29)34-27-31-12-18(13-32-27)5-6-19-9-20(26(36)30-3)10-24(37-4)25(19)28/h7-14,17,33H,5-6,15H2,1-4H3,(H,30,36)(H,31,32,34)/t17-/m0/s1
InChIKeyRTXIOEKRSDDWOY-KRWDZBQOSA-N
XLogP4.83
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide with MolForge

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Related Compounds

3-(2-(4-(4-(3-fluorobenzyloxy)-3-chlorophenylamino)pyrimidin-5-yl)ethynyl)-N-methylbenzamide
CID 44410704
6-(4-Chlorophenyl)-2-(ethylamino)-8-[(3-methoxyphenyl)methyl]pteridin-7-one
CID 3234506
6-(2,6-Dichloro-3-methoxy-phenyl)-8-methyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390958
6-(2-Chloro-6-methoxy-phenyl)-8-methyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390966
4-[[4-(3-chloro-4-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 164624648
4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525361
4-chloro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72203278
4-chloro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72203279
US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-methylpyrimidin-5-yl)ethyl]-3-(trifluoromethoxy)benzamide
CID 73673070
US9415055, (+)2-chloro-3-(difluoromethoxy)-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 73673191
2-chloro-N-(3-cyclopropyl-2-(2-(trifluoromethyl)pyrimidin-5-yl)propyl)-3-methoxybenzamide
CID 86716342
US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(2-methylpyrimidin-5-yl)ethyl]-3-methoxy-benzamide
CID 117868421

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 130206747) is 4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(CCc2cnc(Nc3ccc(N4C=C(C)N[C@@H](C)C4)c(F)c3)nc2)c(Cl)c(OC)c1.
What is the InChIKey of 4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The InChIKey is RTXIOEKRSDDWOY-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-16-14-35(15-17(2)33-16)23-8-7-21(11-22(23)29)34-27-31-12-18(13-32-27)5-6-19-9-20(26(36)30-3)10-24(37-4)25(19)28/h7-14,17,33H,5-6,15H2,1-4H3,(H,30,36)(H,31,32,34)/t17-/m0/s1.
What are the key properties of 4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 525.03 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 130206747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).