3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile

C99H100Br2N22O7 — CID 160887901

IUPAC3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile
SMILESCNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCOC)c4)nc3c2)c1.COc1cc(Br)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(C#N)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCBr)c4)nc3c2)c1
InChIInChI=1S/C27H30N6O3.C25H26BrN5O2.C24H22N6O.C23H22BrN5O/c1-28-27(34)19-10-22(12-23(11-19)36-3)33(16-18-4-5-18)21-6-7-24-25(13-21)31-26(15-29-24)20-14-30-32(17-20)8-9-35-2;1-32-21-9-20(10-22(12-21)33-2)31(15-17-3-4-17)19-5-6-23-24(11-19)29-25(14-27-23)18-13-28-30(16-18)8-7-26;1-29-15-18(12-27-29)24-13-26-22-6-5-19(10-23(22)28-24)30(14-16-3-4-16)20-7-17(11-25)8-21(9-20)31-2;1-28-14-16(11-26-28)23-12-25-21-6-5-18(10-22(21)27-23)29(13-15-3-4-15)19-7-17(24)8-20(9-19)30-2/h6-7,10-15,17-18H,4-5,8-9,16H2,1-3H3,(H,28,34);5-6,9-14,16-17H,3-4,7-8,15H2,1-2H3;5-10,12-13,15-16H,3-4,14H2,1-2H3;5-12,14-15H,3-4,13H2,1-2H3
InChIKeySNWNHADHXFPWPN-UHFFFAOYSA-N
MW1869.84 g/mol
LogP19.32
Rot. Bonds31

About 3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile

3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile (PubChem CID 160887901) has the molecular formula C99H100Br2N22O7 and a molecular weight of 1869.84 g/mol. Its IUPAC name is 3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile
PubChem CID160887901
Molecular FormulaC99H100Br2N22O7
Molecular Weight1869.84 g/mol
Exact Mass1866.65
IUPAC Name3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile
SMILESCNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCOC)c4)nc3c2)c1.COc1cc(Br)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(C#N)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCBr)c4)nc3c2)c1
InChIInChI=1S/C27H30N6O3.C25H26BrN5O2.C24H22N6O.C23H22BrN5O/c1-28-27(34)19-10-22(12-23(11-19)36-3)33(16-18-4-5-18)21-6-7-24-25(13-21)31-26(15-29-24)20-14-30-32(17-20)8-9-35-2;1-32-21-9-20(10-22(12-21)33-2)31(15-17-3-4-17)19-5-6-23-24(11-19)29-25(14-27-23)18-13-28-30(16-18)8-7-26;1-29-15-18(12-27-29)24-13-26-22-6-5-19(10-23(22)28-24)30(14-16-3-4-16)20-7-17(11-25)8-21(9-20)31-2;1-28-14-16(11-26-28)23-12-25-21-6-5-18(10-22(21)27-23)29(13-15-3-4-15)19-7-17(24)8-20(9-19)30-2/h6-7,10-15,17-18H,4-5,8-9,16H2,1-3H3,(H,28,34);5-6,9-14,16-17H,3-4,7-8,15H2,1-2H3;5-10,12-13,15-16H,3-4,14H2,1-2H3;5-12,14-15H,3-4,13H2,1-2H3
InChIKeySNWNHADHXFPWPN-UHFFFAOYSA-N
XLogP19.32
TPSA295.63 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001869.84
LogP ≤ 519.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile?
The IUPAC name of 3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile (CID 160887901) is 3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile?
The canonical SMILES for 3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile is CNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCOC)c4)nc3c2)c1.COc1cc(Br)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(C#N)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCBr)c4)nc3c2)c1.
What is the InChIKey of 3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile?
The InChIKey is SNWNHADHXFPWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3.C25H26BrN5O2.C24H22N6O.C23H22BrN5O/c1-28-27(34)19-10-22(12-23(11-19)36-3)33(16-18-4-5-18)21-6-7-24-25(13-21)31-26(15-29-24)20-14-30-32(17-20)8-9-35-2;1-32-21-9-20(10-22(12-21)33-2)31(15-17-3-4-17)19-5-6-23-24(11-19)29-25(14-27-23)18-13-28-30(16-18)8-7-26;1-29-15-18(12-27-29)24-13-26-22-6-5-19(10-23(22)28-24)30(14-16-3-4-16)20-7-17(11-25)8-21(9-20)31-2;1-28-14-16(11-26-28)23-12-25-21-6-5-18(10-22(21)27-23)29(13-15-3-4-15)19-7-17(24)8-20(9-19)30-2/h6-7,10-15,17-18H,4-5,8-9,16H2,1-3H3,(H,28,34);5-6,9-14,16-17H,3-4,7-8,15H2,1-2H3;5-10,12-13,15-16H,3-4,14H2,1-2H3;5-12,14-15H,3-4,13H2,1-2H3.
What are the key properties of 3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile?
3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile has a molecular weight of 1869.84 g/mol, XLogP of 19.32, 31 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromoethyl)pyrazol-4-yl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine;N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;3-[cyclopropylmethyl-[3-[1-(2-methoxyethyl)pyrazol-4-yl]quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxybenzonitrile is sourced from PubChem (CID 160887901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).