acetylene;(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;propane

C30H46N6O3 — CID 168910721

IUPACacetylene;(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;propane
SMILESC#C.CCC.[H]/N=C/C=C(\N)c1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C(\CCC)C(=O)[C@H]2CCCCC2=O)n1
InChIInChI=1S/C25H36N6O3.C3H8.C2H2/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;1-3-2;1-2/h11-12,14,16-17,26H,3-10,13,15,27-28H2,1-2H3;3H2,1-2H3;1-2H/b19-11-,23-18-,26-12+;;/t16-,17-;;/m0../s1
InChIKeyVBHOKCCKENPADI-ZCBRUIDDSA-N
MW538.74 g/mol
LogP4.36
Rot. Bonds10

About acetylene;(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;propane

acetylene;(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;propane (PubChem CID 168910721) has the molecular formula C30H46N6O3 and a molecular weight of 538.74 g/mol. Its IUPAC name is acetylene;(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;propane.

Molecular Properties

Compound Nameacetylene;(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;propane
PubChem CID168910721
Molecular FormulaC30H46N6O3
Molecular Weight538.74 g/mol
Exact Mass538.36
IUPAC Nameacetylene;(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;propane
SMILESC#C.CCC.[H]/N=C/C=C(\N)c1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C(\CCC)C(=O)[C@H]2CCCCC2=O)n1
InChIInChI=1S/C25H36N6O3.C3H8.C2H2/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;1-3-2;1-2/h11-12,14,16-17,26H,3-10,13,15,27-28H2,1-2H3;3H2,1-2H3;1-2H/b19-11-,23-18-,26-12+;;/t16-,17-;;/m0../s1
InChIKeyVBHOKCCKENPADI-ZCBRUIDDSA-N
XLogP4.36
TPSA148.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.74
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(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;propane 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-3-iminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;propane?
The IUPAC name of acetylene;(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;propane (CID 168910721) is acetylene;(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;propane.
What is the SMILES notation for acetylene;(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;propane?
The canonical SMILES for acetylene;(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;propane is C#C.CCC.[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 acetylene;(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;propane?
The InChIKey is VBHOKCCKENPADI-ZCBRUIDDSA-N. The full InChI is InChI=1S/C25H36N6O3.C3H8.C2H2/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;1-3-2;1-2/h11-12,14,16-17,26H,3-10,13,15,27-28H2,1-2H3;3H2,1-2H3;1-2H/b19-11-,23-18-,26-12+;;/t16-,17-;;/m0../s1.
What are the key properties of acetylene;(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;propane?
acetylene;(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;propane has a molecular weight of 538.74 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(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;propane is sourced from PubChem (CID 168910721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).