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

C27H26N8O — CID 118982768

IUPAC3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1c(-n2ccnc2)cnc2c([C@H](C)CNc3cc(-c4ccc(C)nc4)ncn3)cccc12
InChIInChI=1S/C27H26N8O/c1-17(12-31-24-11-22(33-15-34-24)19-8-7-18(2)30-13-19)20-5-4-6-21-25(27(36)28-3)23(14-32-26(20)21)35-10-9-29-16-35/h4-11,13-17H,12H2,1-3H3,(H,28,36)(H,31,33,34)/t17-/m1/s1
InChIKeyJWFUSZNISXTTDT-QGZVFWFLSA-N
MW478.56 g/mol
LogP4.16
Rot. Bonds7

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

3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 118982768) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
PubChem CID118982768
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1c(-n2ccnc2)cnc2c([C@H](C)CNc3cc(-c4ccc(C)nc4)ncn3)cccc12
InChIInChI=1S/C27H26N8O/c1-17(12-31-24-11-22(33-15-34-24)19-8-7-18(2)30-13-19)20-5-4-6-21-25(27(36)28-3)23(14-32-26(20)21)35-10-9-29-16-35/h4-11,13-17H,12H2,1-3H3,(H,28,36)(H,31,33,34)/t17-/m1/s1
InChIKeyJWFUSZNISXTTDT-QGZVFWFLSA-N
XLogP4.16
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The IUPAC name of 3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 118982768) is 3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNC(=O)c1c(-n2ccnc2)cnc2c([C@H](C)CNc3cc(-c4ccc(C)nc4)ncn3)cccc12.
What is the InChIKey of 3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The InChIKey is JWFUSZNISXTTDT-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H26N8O/c1-17(12-31-24-11-22(33-15-34-24)19-8-7-18(2)30-13-19)20-5-4-6-21-25(27(36)28-3)23(14-32-26(20)21)35-10-9-29-16-35/h4-11,13-17H,12H2,1-3H3,(H,28,36)(H,31,33,34)/t17-/m1/s1.
What are the key properties of 3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 118982768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).