N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

C26H30N8O — CID 130428762

IUPACN-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNCCNc1ccc(-c2cc(NCC(C)c3cccc4c(C(=O)NC)ccnc34)ncn2)cn1
InChIInChI=1S/C26H30N8O/c1-17(19-5-4-6-20-21(26(35)28-3)9-10-30-25(19)20)14-31-24-13-22(33-16-34-24)18-7-8-23(32-15-18)29-12-11-27-2/h4-10,13,15-17,27H,11-12,14H2,1-3H3,(H,28,35)(H,29,32)(H,31,33,34)
InChIKeyNSHBTKHCODUFTE-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.29
Rot. Bonds10

About N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 130428762) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
PubChem CID130428762
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC NameN-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNCCNc1ccc(-c2cc(NCC(C)c3cccc4c(C(=O)NC)ccnc34)ncn2)cn1
InChIInChI=1S/C26H30N8O/c1-17(19-5-4-6-20-21(26(35)28-3)9-10-30-25(19)20)14-31-24-13-22(33-16-34-24)18-7-8-23(32-15-18)29-12-11-27-2/h4-10,13,15-17,27H,11-12,14H2,1-3H3,(H,28,35)(H,29,32)(H,31,33,34)
InChIKeyNSHBTKHCODUFTE-UHFFFAOYSA-N
XLogP3.29
TPSA116.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[6-(2-pyrrol-1-ylethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982721
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-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982808
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
8-[(2S)-1-[[6-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982910
N-methyl-8-[(2S)-1-[[6-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982798
N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 160747089
8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 123592013
N-methyl-8-[(2R)-1-[(6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-4-yl)amino]propan-2-yl]quinoline-4-carboxamide
CID 156697410

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 130428762) is N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNCCNc1ccc(-c2cc(NCC(C)c3cccc4c(C(=O)NC)ccnc34)ncn2)cn1.
What is the InChIKey of N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The InChIKey is NSHBTKHCODUFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O/c1-17(19-5-4-6-20-21(26(35)28-3)9-10-30-25(19)20)14-31-24-13-22(33-16-34-24)18-7-8-23(32-15-18)29-12-11-27-2/h4-10,13,15-17,27H,11-12,14H2,1-3H3,(H,28,35)(H,29,32)(H,31,33,34).
What are the key properties of N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 3.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 130428762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).