acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol

C32H53N7O5 — CID 168910897

IUPACacetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol
SMILESC#C.CC.CCC/C(C(=O)[C@@H](CCC)C(=O)CC)=C(/N)c1nc(/N=C/C=C(\N)C(N)=O)cc(OC[C@@H]2CCCN2C)n1.CO
InChIInChI=1S/C27H41N7O4.C2H6.C2H2.CH4O/c1-5-9-18(21(35)7-3)25(36)19(10-6-2)24(29)27-32-22(31-13-12-20(28)26(30)37)15-23(33-27)38-16-17-11-8-14-34(17)4;3*1-2/h12-13,15,17-18H,5-11,14,16,28-29H2,1-4H3,(H2,30,37);1-2H3;1-2H;2H,1H3/b20-12-,24-19-,31-13+;;;/t17-,18-;;;/m0.../s1
InChIKeyFYLTXRDWEUEISI-BYSJAGLESA-N
MW615.82 g/mol
LogP3.30
Rot. Bonds15

About acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol

acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol (PubChem CID 168910897) has the molecular formula C32H53N7O5 and a molecular weight of 615.82 g/mol. Its IUPAC name is acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol.

Molecular Properties

Compound Nameacetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol
PubChem CID168910897
Molecular FormulaC32H53N7O5
Molecular Weight615.82 g/mol
Exact Mass615.41
IUPAC Nameacetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol
SMILESC#C.CC.CCC/C(C(=O)[C@@H](CCC)C(=O)CC)=C(/N)c1nc(/N=C/C=C(\N)C(N)=O)cc(OC[C@@H]2CCCN2C)n1.CO
InChIInChI=1S/C27H41N7O4.C2H6.C2H2.CH4O/c1-5-9-18(21(35)7-3)25(36)19(10-6-2)24(29)27-32-22(31-13-12-20(28)26(30)37)15-23(33-27)38-16-17-11-8-14-34(17)4;3*1-2/h12-13,15,17-18H,5-11,14,16,28-29H2,1-4H3,(H2,30,37);1-2H3;1-2H;2H,1H3/b20-12-,24-19-,31-13+;;;/t17-,18-;;;/m0.../s1
InChIKeyFYLTXRDWEUEISI-BYSJAGLESA-N
XLogP3.30
TPSA200.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol with MolForge

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Related Compounds

acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol
CID 168910752
(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
CID 168910800
acetylene;(Z)-2-amino-3-[[2-[(Z)-1-amino-2-[(1S)-2-oxocyclohexanecarbonyl]pent-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]amino]prop-2-enal;N-methylmethanamine
CID 168910499
4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carboxylic acid
CID 168910704
methyl 4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carboxylate
CID 178104654
(4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168909606
(4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 174073470
[2-methyl-6-[(1-methylpiperidin-2-yl)methoxy]pyrimidin-4-yl]hydrazine
CID 80921266
2-chloro-6-[(1-methylpiperidin-2-yl)methoxy]pyridine-4-carboxylic acid
CID 65472831
(4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane
CID 168910780
methyl 4-(furan-3-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carboxylate
CID 168910640
3-[6-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-pyridinyl]benzaldehyde
CID 121284214

Frequently Asked Questions

What is the IUPAC name of acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol?
The IUPAC name of acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol (CID 168910897) is acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol.
What is the SMILES notation for acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol?
The canonical SMILES for acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol is C#C.CC.CCC/C(C(=O)[C@@H](CCC)C(=O)CC)=C(/N)c1nc(/N=C/C=C(\N)C(N)=O)cc(OC[C@@H]2CCCN2C)n1.CO.
What is the InChIKey of acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol?
The InChIKey is FYLTXRDWEUEISI-BYSJAGLESA-N. The full InChI is InChI=1S/C27H41N7O4.C2H6.C2H2.CH4O/c1-5-9-18(21(35)7-3)25(36)19(10-6-2)24(29)27-32-22(31-13-12-20(28)26(30)37)15-23(33-27)38-16-17-11-8-14-34(17)4;3*1-2/h12-13,15,17-18H,5-11,14,16,28-29H2,1-4H3,(H2,30,37);1-2H3;1-2H;2H,1H3/b20-12-,24-19-,31-13+;;;/t17-,18-;;;/m0.../s1.
What are the key properties of acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol?
acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol has a molecular weight of 615.82 g/mol, XLogP of 3.30, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol is sourced from PubChem (CID 168910897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).