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

C28H44N4O5 — CID 168909683

IUPAC(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
SMILESCC.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(OC2CCOC2)n1
InChIInChI=1S/C26H38N4O5.C2H6/c1-3-7-20(25(32)19-9-4-5-10-21(19)31)24(27)26-28-22(34-15-17-8-6-12-30(17)2)14-23(29-26)35-18-11-13-33-16-18;1-2/h14,17-19H,3-13,15-16,27H2,1-2H3;1-2H3/b24-20-;/t17-,18?,19-;/m0./s1
InChIKeyXAWRURMHXVEUJE-DVPJWUQXSA-N
MW516.68 g/mol
LogP3.94
Rot. Bonds10

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

(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane (PubChem CID 168909683) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is (2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane.

Molecular Properties

Compound Name(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
PubChem CID168909683
Molecular FormulaC28H44N4O5
Molecular Weight516.68 g/mol
Exact Mass516.33
IUPAC Name(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
SMILESCC.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(OC2CCOC2)n1
InChIInChI=1S/C26H38N4O5.C2H6/c1-3-7-20(25(32)19-9-4-5-10-21(19)31)24(27)26-28-22(34-15-17-8-6-12-30(17)2)14-23(29-26)35-18-11-13-33-16-18;1-2/h14,17-19H,3-13,15-16,27H2,1-2H3;1-2H3/b24-20-;/t17-,18?,19-;/m0./s1
InChIKeyXAWRURMHXVEUJE-DVPJWUQXSA-N
XLogP3.94
TPSA116.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 168910541
CID 168910541
CID 168910840
CID 168910840
CID 169892643
CID 169892643
CID 169892673
CID 169892673
CID 174070732
CID 174070732
CID 174070846
CID 174070846
CID 174071109
CID 174071109
CID 174071268
CID 174071268
CID 168909556
CID 168909556
CID 168909557
CID 168909557
CID 168909586
CID 168909586
CID 168909610
CID 168909610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?
The IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane (CID 168909683) is (2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane.
What is the SMILES notation for (2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?
The canonical SMILES for (2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane is CC.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(OC2CCOC2)n1.
What is the InChIKey of (2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?
The InChIKey is XAWRURMHXVEUJE-DVPJWUQXSA-N. The full InChI is InChI=1S/C26H38N4O5.C2H6/c1-3-7-20(25(32)19-9-4-5-10-21(19)31)24(27)26-28-22(34-15-17-8-6-12-30(17)2)14-23(29-26)35-18-11-13-33-16-18;1-2/h14,17-19H,3-13,15-16,27H2,1-2H3;1-2H3/b24-20-;/t17-,18?,19-;/m0./s1.
What are the key properties of (2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?
(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane has a molecular weight of 516.68 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(oxolan-3-yloxy)pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane is sourced from PubChem (CID 168909683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).