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

C28H46N4O4 — CID 168910388

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

(2S)-2-[(2Z)-2-[amino-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane (PubChem CID 168910388) has the molecular formula C28H46N4O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (2S)-2-[(2Z)-2-[amino-[4-(3-methoxypropyl)-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-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
• PubChem CID: 168910388
• Molecular Formula: C28H46N4O4
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.35
• IUPAC Name: (2S)-2-[(2Z)-2-[amino-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
• SMILES: CC.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(CCCOC)cc(OC[C@@H]2CCCN2C)n1
• InChI: InChI=1S/C26H40N4O4.C2H6/c1-4-9-21(25(32)20-12-5-6-13-22(20)31)24(27)26-28-18(10-8-15-33-3)16-23(29-26)34-17-19-11-7-14-30(19)2;1-2/h16,19-20H,4-15,17,27H2,1-3H3;1-2H3/b24-21-;/t19-,20-;/m0./s1
• InChIKey: GJRJLFDHCCRYLS-MJXHYLNVSA-N
• XLogP: 4.35
• TPSA: 107.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-(3-methoxypropyl)-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-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane (CID 168910388) is (2S)-2-[(2Z)-2-[amino-[4-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane is CC.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(CCCOC)cc(OC[C@@H]2CCCN2C)n1.

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

The InChIKey is GJRJLFDHCCRYLS-MJXHYLNVSA-N. The full InChI is InChI=1S/C26H40N4O4.C2H6/c1-4-9-21(25(32)20-12-5-6-13-22(20)31)24(27)26-28-18(10-8-15-33-3)16-23(29-26)34-17-19-11-7-14-30(19)2;1-2/h16,19-20H,4-15,17,27H2,1-3H3;1-2H3/b24-21-;/t19-,20-;/m0./s1.

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

(2S)-2-[(2Z)-2-[amino-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane has a molecular weight of 502.70 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2Z)-2-[amino-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane is sourced from PubChem (CID 168910388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).