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

C24H37ClN4O3 — CID 168909670

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

(2S)-2-[(2Z)-2-[amino-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane (PubChem CID 168909670) has the molecular formula C24H37ClN4O3 and a molecular weight of 465.04 g/mol. Its IUPAC name is (2S)-2-[(2Z)-2-[amino-[4-chloro-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-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
• PubChem CID: 168909670
• Molecular Formula: C24H37ClN4O3
• Molecular Weight: 465.04 g/mol
• Exact Mass: 464.26
• IUPAC Name: (2S)-2-[(2Z)-2-[amino-[4-chloro-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(Cl)cc(OC[C@@H]2CCCN2C)n1
• InChI: InChI=1S/C22H31ClN4O3.C2H6/c1-3-7-16(21(29)15-9-4-5-10-17(15)28)20(24)22-25-18(23)12-19(26-22)30-13-14-8-6-11-27(14)2;1-2/h12,14-15H,3-11,13,24H2,1-2H3;1-2H3/b20-16-;/t14-,15-;/m0./s1
• InChIKey: VRINTKAVTSXXIF-HZXKYFFYSA-N
• XLogP: 4.43
• TPSA: 98.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.04
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-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-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane (CID 168909670) is (2S)-2-[(2Z)-2-[amino-[4-chloro-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-chloro-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-chloro-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(Cl)cc(OC[C@@H]2CCCN2C)n1.

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

The InChIKey is VRINTKAVTSXXIF-HZXKYFFYSA-N. The full InChI is InChI=1S/C22H31ClN4O3.C2H6/c1-3-7-16(21(29)15-9-4-5-10-17(15)28)20(24)22-25-18(23)12-19(26-22)30-13-14-8-6-11-27(14)2;1-2/h12,14-15H,3-11,13,24H2,1-2H3;1-2H3/b20-16-;/t14-,15-;/m0./s1.

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

(2S)-2-[(2Z)-2-[amino-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane has a molecular weight of 465.04 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2Z)-2-[amino-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane is sourced from PubChem (CID 168909670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).