N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

C27H28N6O2 — CID 118982828

About N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 118982828) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
• PubChem CID: 118982828
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc5c(c4)OCCN5C)ncn3)cccc12
• InChI: InChI=1S/C27H28N6O2/c1-17(19-5-4-6-20-21(27(34)28-2)9-10-29-26(19)20)15-30-25-14-22(31-16-32-25)18-7-8-23-24(13-18)35-12-11-33(23)3/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,28,34)(H,30,31,32)/t17-/m1/s1
• InChIKey: CYWHXJBSJRRFML-QGZVFWFLSA-N
• XLogP: 4.10
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?

The IUPAC name of N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 118982828) is N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?

The canonical SMILES for N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc5c(c4)OCCN5C)ncn3)cccc12.

What is the InChIKey of N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?

The InChIKey is CYWHXJBSJRRFML-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17(19-5-4-6-20-21(27(34)28-2)9-10-29-26(19)20)15-30-25-14-22(31-16-32-25)18-7-8-23-24(13-18)35-12-11-33(23)3/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,28,34)(H,30,31,32)/t17-/m1/s1.

What are the key properties of N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?

N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[(2S)-1-[[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 118982828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).