(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane

C27H42N6O3 — CID 168910598

About (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane

(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane (PubChem CID 168910598) has the molecular formula C27H42N6O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane.

Molecular Properties

• Compound Name: (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
• PubChem CID: 168910598
• Molecular Formula: C27H42N6O3
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.33
• IUPAC Name: (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
• SMILES: CC.[H]/N=C/C=C(\N)c1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C(\CCC)C(=O)[C@H]2CCCCC2=O)n1
• InChI: InChI=1S/C25H36N6O3.C2H6/c1-3-7-18(24(33)17-9-4-5-10-21(17)32)23(28)25-29-20(19(27)11-12-26)14-22(30-25)34-15-16-8-6-13-31(16)2;1-2/h11-12,14,16-17,26H,3-10,13,15,27-28H2,1-2H3;1-2H3/b19-11-,23-18-,26-12+;/t16-,17-;/m0./s1
• InChIKey: QACWFZYGSTYPPG-HQWTWJCOSA-N
• XLogP: 3.72
• TPSA: 148.28 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	498.67
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?

The IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane (CID 168910598) is (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane.

What is the SMILES notation for (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?

The canonical SMILES for (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane is CC.[H]/N=C/C=C(\N)c1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C(\CCC)C(=O)[C@H]2CCCCC2=O)n1.

What is the InChIKey of (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?

The InChIKey is QACWFZYGSTYPPG-HQWTWJCOSA-N. The full InChI is InChI=1S/C25H36N6O3.C2H6/c1-3-7-18(24(33)17-9-4-5-10-21(17)32)23(28)25-29-20(19(27)11-12-26)14-22(30-25)34-15-16-8-6-13-31(16)2;1-2/h11-12,14,16-17,26H,3-10,13,15,27-28H2,1-2H3;1-2H3/b19-11-,23-18-,26-12+;/t16-,17-;/m0./s1.

What are the key properties of (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?

(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane has a molecular weight of 498.67 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane is sourced from PubChem (CID 168910598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).