acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one

C28H42N4O4 — CID 168910374

IUPACacetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one
SMILESC#C.CCC/C(C(=O)c1nc(CCCOC)cc(OC[C@@H]2CCCN2C)n1)=C(/N)[C@H]1CCCCC1=O
InChIInChI=1S/C26H40N4O4.C2H2/c1-4-9-21(24(27)20-12-5-6-13-22(20)31)25(32)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;1-2H/b24-21-;/t19-,20-;/m0./s1
InChIKeyFXWRRNNXXBLSDX-MJXHYLNVSA-N
MW498.67 g/mol
LogP3.73
Rot. Bonds12

About acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one

acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one (PubChem CID 168910374) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Nameacetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one
PubChem CID168910374
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Nameacetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one
SMILESC#C.CCC/C(C(=O)c1nc(CCCOC)cc(OC[C@@H]2CCCN2C)n1)=C(/N)[C@H]1CCCCC1=O
InChIInChI=1S/C26H40N4O4.C2H2/c1-4-9-21(24(27)20-12-5-6-13-22(20)31)25(32)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;1-2H/b24-21-;/t19-,20-;/m0./s1
InChIKeyFXWRRNNXXBLSDX-MJXHYLNVSA-N
XLogP3.73
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910624
acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one
CID 168909631
(4Z,6R)-4-[amino-[4-[(2R,3S)-2-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910342
(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
tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 168910528
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
(4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910563
acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
CID 168910578
(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;ethane
CID 168910598
(4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910644
(4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910710
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

Frequently Asked Questions

What is the IUPAC name of acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one?
The IUPAC name of acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one (CID 168910374) is acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one.
What is the SMILES notation for acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one?
The canonical SMILES for acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one is C#C.CCC/C(C(=O)c1nc(CCCOC)cc(OC[C@@H]2CCCN2C)n1)=C(/N)[C@H]1CCCCC1=O.
What is the InChIKey of acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one?
The InChIKey is FXWRRNNXXBLSDX-MJXHYLNVSA-N. The full InChI is InChI=1S/C26H40N4O4.C2H2/c1-4-9-21(24(27)20-12-5-6-13-22(20)31)25(32)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;1-2H/b24-21-;/t19-,20-;/m0./s1.
What are the key properties of acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one?
acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one has a molecular weight of 498.67 g/mol, XLogP of 3.73, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2R)-2-[(Z)-1-amino-2-[4-(3-methoxypropyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 168910374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).