1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

C33H46N6O4 — CID 166673523

About 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166673523) has the molecular formula C33H46N6O4 and a molecular weight of 590.77 g/mol. Its IUPAC name is 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166673523
• Molecular Formula: C33H46N6O4
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.36
• IUPAC Name: 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2COC2CCCCO2)C3)CC1
• InChI: InChI=1S/C33H46N6O4/c1-3-30(40)37-17-19-38(20-18-37)32-27-12-9-16-39(22-28(27)34-33(35-32)43-24-26-11-8-15-36(26)2)29-13-5-4-10-25(29)23-42-31-14-6-7-21-41-31/h3-5,10,13,26,31H,1,6-9,11-12,14-24H2,2H3/t26-,31?/m0/s1
• InChIKey: ZUZXWDSVEDAPQP-PAMMARIWSA-N
• XLogP: 3.78
• TPSA: 83.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 166673523) is 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2COC2CCCCO2)C3)CC1.

What is the InChIKey of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is ZUZXWDSVEDAPQP-PAMMARIWSA-N. The full InChI is InChI=1S/C33H46N6O4/c1-3-30(40)37-17-19-38(20-18-37)32-27-12-9-16-39(22-28(27)34-33(35-32)43-24-26-11-8-15-36(26)2)29-13-5-4-10-25(29)23-42-31-14-6-7-21-41-31/h3-5,10,13,26,31H,1,6-9,11-12,14-24H2,2H3/t26-,31?/m0/s1.

What are the key properties of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 590.77 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(oxan-2-yloxymethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166673523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).