methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate

C30H37N9OS — CID 144914224

IUPACmethanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate
SMILESC=CC=O.[H]/N=C(\SCc1ccccn1)c1ccc(/C(=N\[H])c2c(N)ncnc2NC2CC3CN(C)CC3C2)cc1.[H]N=C
InChIInChI=1S/C26H30N8S.C3H4O.CH3N/c1-34-12-18-10-21(11-19(18)13-34)33-26-22(24(28)31-15-32-26)23(27)16-5-7-17(8-6-16)25(29)35-14-20-4-2-3-9-30-20;1-2-3-4;1-2/h2-9,15,18-19,21,27,29H,10-14H2,1H3,(H3,28,31,32,33);2-3H,1H2;2H,1H2/b27-23+,29-25-;;
InChIKeySZHRVMQQSKHOQT-JMUAMCOYSA-N
MW571.76 g/mol
LogP4.52
Rot. Bonds8

About methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate

methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate (PubChem CID 144914224) has the molecular formula C30H37N9OS and a molecular weight of 571.76 g/mol. Its IUPAC name is methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate.

Molecular Properties

Compound Namemethanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate
PubChem CID144914224
Molecular FormulaC30H37N9OS
Molecular Weight571.76 g/mol
Exact Mass571.28
IUPAC Namemethanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate
SMILESC=CC=O.[H]/N=C(\SCc1ccccn1)c1ccc(/C(=N\[H])c2c(N)ncnc2NC2CC3CN(C)CC3C2)cc1.[H]N=C
InChIInChI=1S/C26H30N8S.C3H4O.CH3N/c1-34-12-18-10-21(11-19(18)13-34)33-26-22(24(28)31-15-32-26)23(27)16-5-7-17(8-6-16)25(29)35-14-20-4-2-3-9-30-20;1-2-3-4;1-2/h2-9,15,18-19,21,27,29H,10-14H2,1H3,(H3,28,31,32,33);2-3H,1H2;2H,1H2/b27-23+,29-25-;;
InChIKeySZHRVMQQSKHOQT-JMUAMCOYSA-N
XLogP4.52
TPSA168.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate with MolForge

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Related Compounds

4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
4-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-6-aminopyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide;methane
CID 144914218
(E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one
CID 138528690
5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
CID 144832344
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
4-[4-amino-6-[(1-but-2-ynoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-pyridin-2-ylbenzamide
CID 145010968
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]but-2-en-1-one
CID 144509666
1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
CID 178016273
2-amino-4-methylpentanal;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124708

Frequently Asked Questions

What is the IUPAC name of methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate?
The IUPAC name of methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate (CID 144914224) is methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate.
What is the SMILES notation for methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate?
The canonical SMILES for methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate is C=CC=O.[H]/N=C(\SCc1ccccn1)c1ccc(/C(=N\[H])c2c(N)ncnc2NC2CC3CN(C)CC3C2)cc1.[H]N=C.
What is the InChIKey of methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate?
The InChIKey is SZHRVMQQSKHOQT-JMUAMCOYSA-N. The full InChI is InChI=1S/C26H30N8S.C3H4O.CH3N/c1-34-12-18-10-21(11-19(18)13-34)33-26-22(24(28)31-15-32-26)23(27)16-5-7-17(8-6-16)25(29)35-14-20-4-2-3-9-30-20;1-2-3-4;1-2/h2-9,15,18-19,21,27,29H,10-14H2,1H3,(H3,28,31,32,33);2-3H,1H2;2H,1H2/b27-23+,29-25-;;.
What are the key properties of methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate?
methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate has a molecular weight of 571.76 g/mol, XLogP of 4.52, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methanimine;prop-2-enal;pyridin-2-ylmethyl 4-[4-amino-6-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)amino]pyrimidine-5-carboximidoyl]benzenecarboximidothioate is sourced from PubChem (CID 144914224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).