8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide

C28H32N6O — CID 130428797

IUPAC8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCCC(CNc1cc(-c2ccc(C(C)(C)C)nc2)ncn1)c1cccc2c(C(=O)NC)ccnc12
InChIInChI=1S/C28H32N6O/c1-6-18(20-8-7-9-21-22(27(35)29-5)12-13-30-26(20)21)15-32-25-14-23(33-17-34-25)19-10-11-24(31-16-19)28(2,3)4/h7-14,16-18H,6,15H2,1-5H3,(H,29,35)(H,32,33,34)
InChIKeyPASXUTDCYYZVAM-UHFFFAOYSA-N
MW468.61 g/mol
LogP5.35
Rot. Bonds7

About 8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide

8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 130428797) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID130428797
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCCC(CNc1cc(-c2ccc(C(C)(C)C)nc2)ncn1)c1cccc2c(C(=O)NC)ccnc12
InChIInChI=1S/C28H32N6O/c1-6-18(20-8-7-9-21-22(27(35)29-5)12-13-30-26(20)21)15-32-25-14-23(33-17-34-25)19-10-11-24(31-16-19)28(2,3)4/h7-14,16-18H,6,15H2,1-5H3,(H,29,35)(H,32,33,34)
InChIKeyPASXUTDCYYZVAM-UHFFFAOYSA-N
XLogP5.35
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Related Compounds

N-methyl-8-[1-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 123955080
8-[(2S)-1-[[6-(4-ethylsulfonylphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 161390100
N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 130428762
8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123788106
8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982808
8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982725
N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982913
N-methyl-8-[(2S)-1-[[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 159236104
8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 158899251
N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 157321989
N-methyl-8-[(2S)-1-[[6-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982721
8-[2-[[6-[4-(1-methoxyethyl)phenyl]pyrimidin-4-yl]amino]-1-methylsulfanylethyl]-N-methylquinoline-4-carboxamide
CID 123691602

Frequently Asked Questions

What is the IUPAC name of 8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide (CID 130428797) is 8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide is CCC(CNc1cc(-c2ccc(C(C)(C)C)nc2)ncn1)c1cccc2c(C(=O)NC)ccnc12.
What is the InChIKey of 8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is PASXUTDCYYZVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-6-18(20-8-7-9-21-22(27(35)29-5)12-13-30-26(20)21)15-32-25-14-23(33-17-34-25)19-10-11-24(31-16-19)28(2,3)4/h7-14,16-18H,6,15H2,1-5H3,(H,29,35)(H,32,33,34).
What are the key properties of 8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 468.61 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[6-(6-tert-butyl-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 130428797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).