3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide

C28H35FN6O2 — CID 85468985

IUPAC3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4F)cn3)cc2)C[C@H]1C
InChIInChI=1S/C28H35FN6O2/c1-5-34-12-13-35(18-19(34)2)24-10-8-23(9-11-24)33-28-31-16-20(17-32-28)6-7-21-14-22(27(36)30-3)15-25(37-4)26(21)29/h8-11,14-17,19H,5-7,12-13,18H2,1-4H3,(H,30,36)(H,31,32,33)/t19-/m1/s1
InChIKeyBKTXFBPJKYAISM-LJQANCHMSA-N
MW506.63 g/mol
LogP4.04
Rot. Bonds9

About 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide

3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 85468985) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
PubChem CID85468985
Molecular FormulaC28H35FN6O2
Molecular Weight506.63 g/mol
Exact Mass506.28
IUPAC Name3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4F)cn3)cc2)C[C@H]1C
InChIInChI=1S/C28H35FN6O2/c1-5-34-12-13-35(18-19(34)2)24-10-8-23(9-11-24)33-28-31-16-20(17-32-28)6-7-21-14-22(27(36)30-3)15-25(37-4)26(21)29/h8-11,14-17,19H,5-7,12-13,18H2,1-4H3,(H,30,36)(H,31,32,33)/t19-/m1/s1
InChIKeyBKTXFBPJKYAISM-LJQANCHMSA-N
XLogP4.04
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ro3280
CID 25015677
p-(18F)MPPF
CID 5352127
4-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-benzamide
CID 9890357
5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-methoxy-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 11620207
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 11975203
N-(2-((3-(Dimethylamino)propyl)(methyl)amino)-5-isopropylphenyl)2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16109002
Aminopyrimidine amide, 22
CID 16118192
Aminopyrimidine amide, 17
CID 24823589
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520964
3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
4-(9-cyclopentyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide
CID 16722190

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (CID 85468985) is 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is CCN1CCN(c2ccc(Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4F)cn3)cc2)C[C@H]1C.
What is the InChIKey of 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is BKTXFBPJKYAISM-LJQANCHMSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-5-34-12-13-35(18-19(34)2)24-10-8-23(9-11-24)33-28-31-16-20(17-32-28)6-7-21-14-22(27(36)30-3)15-25(37-4)26(21)29/h8-11,14-17,19H,5-7,12-13,18H2,1-4H3,(H,30,36)(H,31,32,33)/t19-/m1/s1.
What are the key properties of 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 506.63 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 85468985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).