buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine

C58H95N13O5S2 — CID 170739915

IUPACbuta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
SMILESC=CC=C.CC.CC1CC1.CCCC.CN1CCN(C2CCN(c3cccc4cnc(NC5CCN(S(C)(=O)=O)CC5)nc34)C2)CC1.CS(=O)(=O)N1CCC(Nc2ncc3cccc(N4CCN(C5COC5)CC4)c3n2)CC1
InChIInChI=1S/C23H35N7O2S.C21H30N6O3S.C4H8.C4H10.C4H6.C2H6/c1-27-12-14-28(15-13-27)20-8-9-29(17-20)21-5-3-4-18-16-24-23(26-22(18)21)25-19-6-10-30(11-7-19)33(2,31)32;1-31(28,29)27-7-5-17(6-8-27)23-21-22-13-16-3-2-4-19(20(16)24-21)26-11-9-25(10-12-26)18-14-30-15-18;1-4-2-3-4;2*1-3-4-2;1-2/h3-5,16,19-20H,6-15,17H2,1-2H3,(H,24,25,26);2-4,13,17-18H,5-12,14-15H2,1H3,(H,22,23,24);4H,2-3H2,1H3;3-4H2,1-2H3;3-4H,1-2H2;1-2H3
InChIKeyCIJSECKBGUGUTK-UHFFFAOYSA-N
MW1118.62 g/mol
LogP7.89
Rot. Bonds12

About buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine

buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine (PubChem CID 170739915) has the molecular formula C58H95N13O5S2 and a molecular weight of 1118.62 g/mol. Its IUPAC name is buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine.

Molecular Properties

Compound Namebuta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
PubChem CID170739915
Molecular FormulaC58H95N13O5S2
Molecular Weight1118.62 g/mol
Exact Mass1117.70
IUPAC Namebuta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
SMILESC=CC=C.CC.CC1CC1.CCCC.CN1CCN(C2CCN(c3cccc4cnc(NC5CCN(S(C)(=O)=O)CC5)nc34)C2)CC1.CS(=O)(=O)N1CCC(Nc2ncc3cccc(N4CCN(C5COC5)CC4)c3n2)CC1
InChIInChI=1S/C23H35N7O2S.C21H30N6O3S.C4H8.C4H10.C4H6.C2H6/c1-27-12-14-28(15-13-27)20-8-9-29(17-20)21-5-3-4-18-16-24-23(26-22(18)21)25-19-6-10-30(11-7-19)33(2,31)32;1-31(28,29)27-7-5-17(6-8-27)23-21-22-13-16-3-2-4-19(20(16)24-21)26-11-9-25(10-12-26)18-14-30-15-18;1-4-2-3-4;2*1-3-4-2;1-2/h3-5,16,19-20H,6-15,17H2,1-2H3,(H,24,25,26);2-4,13,17-18H,5-12,14-15H2,1H3,(H,22,23,24);4H,2-3H2,1H3;3-4H2,1-2H3;3-4H,1-2H2;1-2H3
InChIKeyCIJSECKBGUGUTK-UHFFFAOYSA-N
XLogP7.89
TPSA175.81 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.62
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
The IUPAC name of buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine (CID 170739915) is buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine.
What is the SMILES notation for buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
The canonical SMILES for buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine is C=CC=C.CC.CC1CC1.CCCC.CN1CCN(C2CCN(c3cccc4cnc(NC5CCN(S(C)(=O)=O)CC5)nc34)C2)CC1.CS(=O)(=O)N1CCC(Nc2ncc3cccc(N4CCN(C5COC5)CC4)c3n2)CC1.
What is the InChIKey of buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
The InChIKey is CIJSECKBGUGUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O2S.C21H30N6O3S.C4H8.C4H10.C4H6.C2H6/c1-27-12-14-28(15-13-27)20-8-9-29(17-20)21-5-3-4-18-16-24-23(26-22(18)21)25-19-6-10-30(11-7-19)33(2,31)32;1-31(28,29)27-7-5-17(6-8-27)23-21-22-13-16-3-2-4-19(20(16)24-21)26-11-9-25(10-12-26)18-14-30-15-18;1-4-2-3-4;2*1-3-4-2;1-2/h3-5,16,19-20H,6-15,17H2,1-2H3,(H,24,25,26);2-4,13,17-18H,5-12,14-15H2,1H3,(H,22,23,24);4H,2-3H2,1H3;3-4H2,1-2H3;3-4H,1-2H2;1-2H3.
What are the key properties of buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine?
buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine has a molecular weight of 1118.62 g/mol, XLogP of 7.89, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine is sourced from PubChem (CID 170739915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).