(2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one

C26H37N7O3 — CID 174069522

About (2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one

(2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one (PubChem CID 174069522) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is (2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one.

Molecular Properties

• Compound Name: (2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one
• PubChem CID: 174069522
• Molecular Formula: C26H37N7O3
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.30
• IUPAC Name: (2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one
• SMILES: CO/N=C(\C)C(=O)N1CCC(Nc2cc(CNC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
• InChI: InChI=1S/C26H37N7O3/c1-19(31-36-2)26(35)33-11-8-22(9-12-33)30-25-13-23(28-18-29-25)14-27-15-24(34)17-32-10-7-20-5-3-4-6-21(20)16-32/h3-6,13,18,22,24,27,34H,7-12,14-17H2,1-2H3,(H,28,29,30)/b31-19+/t24-/m0/s1
• InChIKey: VPBUMRGJJZRUCW-KXKLJFPQSA-N
• XLogP: 1.41
• TPSA: 115.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one?

The IUPAC name of (2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one (CID 174069522) is (2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one.

What is the SMILES notation for (2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one?

The canonical SMILES for (2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one is CO/N=C(\C)C(=O)N1CCC(Nc2cc(CNC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.

What is the InChIKey of (2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one?

The InChIKey is VPBUMRGJJZRUCW-KXKLJFPQSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-19(31-36-2)26(35)33-11-8-22(9-12-33)30-25-13-23(28-18-29-25)14-27-15-24(34)17-32-10-7-20-5-3-4-6-21(20)16-32/h3-6,13,18,22,24,27,34H,7-12,14-17H2,1-2H3,(H,28,29,30)/b31-19+/t24-/m0/s1.

What are the key properties of (2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one?

(2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one has a molecular weight of 495.63 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[4-[[6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]methyl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyiminopropan-1-one is sourced from PubChem (CID 174069522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).