acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

C31H46N6O4 — CID 168910532

IUPACacetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
SMILESC#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OCC2CCCN2C)cc(/C(N)=C/NC2CCOCC2)n1
InChIInChI=1S/C29H44N6O4.C2H2/c1-3-7-22(28(37)21-9-4-5-10-25(21)36)27(31)29-33-24(23(30)17-32-19-11-14-38-15-12-19)16-26(34-29)39-18-20-8-6-13-35(20)2;1-2/h16-17,19-21,32H,3-15,18,30-31H2,1-2H3;1-2H/b23-17-,27-22-;/t20?,21-;/m0./s1
InChIKeyUQGAKGCOWZZCLL-AIAPRGIQSA-N
MW566.75 g/mol
LogP3.02
Rot. Bonds11

About acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (PubChem CID 168910532) has the molecular formula C31H46N6O4 and a molecular weight of 566.75 g/mol. Its IUPAC name is acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.

Molecular Properties

Compound Nameacetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
PubChem CID168910532
Molecular FormulaC31H46N6O4
Molecular Weight566.75 g/mol
Exact Mass566.36
IUPAC Nameacetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
SMILESC#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OCC2CCCN2C)cc(/C(N)=C/NC2CCOCC2)n1
InChIInChI=1S/C29H44N6O4.C2H2/c1-3-7-22(28(37)21-9-4-5-10-25(21)36)27(31)29-33-24(23(30)17-32-19-11-14-38-15-12-19)16-26(34-29)39-18-20-8-6-13-35(20)2;1-2/h16-17,19-21,32H,3-15,18,30-31H2,1-2H3;1-2H/b23-17-,27-22-;/t20?,21-;/m0./s1
InChIKeyUQGAKGCOWZZCLL-AIAPRGIQSA-N
XLogP3.02
TPSA145.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.75
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The IUPAC name of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (CID 168910532) is acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.
What is the SMILES notation for acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The canonical SMILES for acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is C#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OCC2CCCN2C)cc(/C(N)=C/NC2CCOCC2)n1.
What is the InChIKey of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The InChIKey is UQGAKGCOWZZCLL-AIAPRGIQSA-N. The full InChI is InChI=1S/C29H44N6O4.C2H2/c1-3-7-22(28(37)21-9-4-5-10-25(21)36)27(31)29-33-24(23(30)17-32-19-11-14-38-15-12-19)16-26(34-29)39-18-20-8-6-13-35(20)2;1-2/h16-17,19-21,32H,3-15,18,30-31H2,1-2H3;1-2H/b23-17-,27-22-;/t20?,21-;/m0./s1.
What are the key properties of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one has a molecular weight of 566.75 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-2-(oxan-4-ylamino)ethenyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is sourced from PubChem (CID 168910532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).