acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine

C32H45N9O2 — CID 162382898

IUPACacetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine
SMILESC/C=C/C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2c(C)ccc4[nH]ncc24)CC3)CC1.CC#N.CN1CCCC1
InChIInChI=1S/C25H31N7O2.C5H11N.C2H3N/c1-4-5-22(33)30-12-14-32(15-13-30)24-18-8-10-31(11-9-20(18)27-25(28-24)34-3)23-17(2)6-7-21-19(23)16-26-29-21;1-6-4-2-3-5-6;1-2-3/h4-7,16H,8-15H2,1-3H3,(H,26,29);2-5H2,1H3;1H3/b5-4+;;
InChIKeyTYIBCSBPTKREHQ-SFKRKKMESA-N
MW587.77 g/mol
LogP3.74
Rot. Bonds4

About acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine

acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine (PubChem CID 162382898) has the molecular formula C32H45N9O2 and a molecular weight of 587.77 g/mol. Its IUPAC name is acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

Compound Nameacetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine
PubChem CID162382898
Molecular FormulaC32H45N9O2
Molecular Weight587.77 g/mol
Exact Mass587.37
IUPAC Nameacetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine
SMILESC/C=C/C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2c(C)ccc4[nH]ncc24)CC3)CC1.CC#N.CN1CCCC1
InChIInChI=1S/C25H31N7O2.C5H11N.C2H3N/c1-4-5-22(33)30-12-14-32(15-13-30)24-18-8-10-31(11-9-20(18)27-25(28-24)34-3)23-17(2)6-7-21-19(23)16-26-29-21;1-6-4-2-3-5-6;1-2-3/h4-7,16H,8-15H2,1-3H3,(H,26,29);2-5H2,1H3;1H3/b5-4+;;
InChIKeyTYIBCSBPTKREHQ-SFKRKKMESA-N
XLogP3.74
TPSA117.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.77
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine with MolForge

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Related Compounds

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-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154627756
acetonitrile;1-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 142595171
2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine
CID 145405189
1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389624
1-[4-[12-(5-methyl-1H-indazol-4-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]piperazin-1-yl]prop-2-en-1-one
CID 155681368
2-[1-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane
CID 162245929
(E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enenitrile
CID 146609471
acetonitrile;ethane;1-[4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 156843442
acetonitrile;2-methoxy-7-(8-methylnaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
CID 142595723
1-[4-[2-[2-(diethylamino)ethoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[2-(diethylamino)ethoxy]-7-[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 157306295
1-[4-[2-(3-methoxypropoxy)-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388540

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine?
The IUPAC name of acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine (CID 162382898) is acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine.
What is the SMILES notation for acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine?
The canonical SMILES for acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine is C/C=C/C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2c(C)ccc4[nH]ncc24)CC3)CC1.CC#N.CN1CCCC1.
What is the InChIKey of acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine?
The InChIKey is TYIBCSBPTKREHQ-SFKRKKMESA-N. The full InChI is InChI=1S/C25H31N7O2.C5H11N.C2H3N/c1-4-5-22(33)30-12-14-32(15-13-30)24-18-8-10-31(11-9-20(18)27-25(28-24)34-3)23-17(2)6-7-21-19(23)16-26-29-21;1-6-4-2-3-5-6;1-2-3/h4-7,16H,8-15H2,1-3H3,(H,26,29);2-5H2,1H3;1H3/b5-4+;;.
What are the key properties of acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine?
acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine has a molecular weight of 587.77 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(E)-1-[4-[2-methoxy-7-(5-methyl-1H-indazol-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]but-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 162382898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).