1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one

C32H41N8O2+ — CID 162382829

IUPAC1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one
SMILES[H]/N=C/c1c(N)ccc(C)c1N1CCc2nc(O/C=C/C3CCCN3C)nc(N3CC[N+](C(=O)C=C)=CC34CC4)c2CC1
InChIInChI=1S/C32H41N8O2/c1-4-28(41)39-17-18-40(32(21-39)12-13-32)30-24-9-15-38(29-22(2)7-8-26(34)25(29)20-33)16-10-27(24)35-31(36-30)42-19-11-23-6-5-14-37(23)3/h4,7-8,11,19-21,23,33H,1,5-6,9-10,12-18,34H2,2-3H3/q+1/b19-11+,33-20+
InChIKeyAQKVGGUGGJGLFF-ABBNCWPJSA-N
MW569.73 g/mol
LogP3.11
Rot. Bonds7

About 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one

1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one (PubChem CID 162382829) has the molecular formula C32H41N8O2+ and a molecular weight of 569.73 g/mol. Its IUPAC name is 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one
PubChem CID162382829
Molecular FormulaC32H41N8O2+
Molecular Weight569.73 g/mol
Exact Mass569.33
IUPAC Name1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one
SMILES[H]/N=C/c1c(N)ccc(C)c1N1CCc2nc(O/C=C/C3CCCN3C)nc(N3CC[N+](C(=O)C=C)=CC34CC4)c2CC1
InChIInChI=1S/C32H41N8O2/c1-4-28(41)39-17-18-40(32(21-39)12-13-32)30-24-9-15-38(29-22(2)7-8-26(34)25(29)20-33)16-10-27(24)35-31(36-30)42-19-11-23-6-5-14-37(23)3/h4,7-8,11,19-21,23,33H,1,5-6,9-10,12-18,34H2,2-3H3/q+1/b19-11+,33-20+
InChIKeyAQKVGGUGGJGLFF-ABBNCWPJSA-N
XLogP3.11
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-amino-2-[4-[7-(2-fluoropropanoyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium
CID 162382870
3-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylaniline
CID 167225234
2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine
CID 156747803
[6-amino-2-[2-[3-(dimethylamino)-3-oxopropoxy]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methylphenyl]methylideneazanium
CID 162382826
1-[4-[8-(3-amino-2-methanimidoyl-6-methylphenoxy)-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 163740789
3-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-2-methanimidoyl-4-methylaniline
CID 153334180
2-methanimidoyl-4-methyl-3-[[2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]aniline
CID 155347939
2-[4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134326089
1-[4-[8-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166673458
1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen
CID 145405031
N-[2-[[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]prop-2-enamide
CID 162382893
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155344697

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one (CID 162382829) is 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one is [H]/N=C/c1c(N)ccc(C)c1N1CCc2nc(O/C=C/C3CCCN3C)nc(N3CC[N+](C(=O)C=C)=CC34CC4)c2CC1.
What is the InChIKey of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one?
The InChIKey is AQKVGGUGGJGLFF-ABBNCWPJSA-N. The full InChI is InChI=1S/C32H41N8O2/c1-4-28(41)39-17-18-40(32(21-39)12-13-32)30-24-9-15-38(29-22(2)7-8-26(34)25(29)20-33)16-10-27(24)35-31(36-30)42-19-11-23-6-5-14-37(23)3/h4,7-8,11,19-21,23,33H,1,5-6,9-10,12-18,34H2,2-3H3/q+1/b19-11+,33-20+.
What are the key properties of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one?
1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one has a molecular weight of 569.73 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[(E)-2-(1-methylpyrrolidin-2-yl)ethenoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-4-aza-7-azoniaspiro[2.5]oct-7-en-7-yl]prop-2-en-1-one is sourced from PubChem (CID 162382829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).