[4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone

C27H31Cl2N7O2 — CID 121478150

IUPAC[4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1cc2c(nn1)NCCN2[C@H](C)c1cc(Cl)ccc1Cl
InChIInChI=1S/C27H31Cl2N7O2/c1-17(20-15-19(28)5-6-21(20)29)36-9-8-30-26-23(36)16-25(32-33-26)31-22-7-4-18(14-24(22)38-3)27(37)35-12-10-34(2)11-13-35/h4-7,14-17H,8-13H2,1-3H3,(H,30,33)(H,31,32)/t17-/m1/s1
InChIKeyBCTNAFMCUWWQRT-QGZVFWFLSA-N
MW556.50 g/mol
LogP4.92
Rot. Bonds6

About [4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 121478150) has the molecular formula C27H31Cl2N7O2 and a molecular weight of 556.50 g/mol. Its IUPAC name is [4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID121478150
Molecular FormulaC27H31Cl2N7O2
Molecular Weight556.50 g/mol
Exact Mass555.19
IUPAC Name[4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1cc2c(nn1)NCCN2[C@H](C)c1cc(Cl)ccc1Cl
InChIInChI=1S/C27H31Cl2N7O2/c1-17(20-15-19(28)5-6-21(20)29)36-9-8-30-26-23(36)16-25(32-33-26)31-22-7-4-18(14-24(22)38-3)27(37)35-12-10-34(2)11-13-35/h4-7,14-17H,8-13H2,1-3H3,(H,30,33)(H,31,32)/t17-/m1/s1
InChIKeyBCTNAFMCUWWQRT-QGZVFWFLSA-N
XLogP4.92
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze [4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-[[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 121478225
(4-methoxy-3-propan-2-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 58015998
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 167428507
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253752
methyl 4-(4-methoxy-3-propan-2-ylbenzoyl)piperazine-1-carboxylate
CID 110803260
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone
CID 109168549
[6-(4-chloro-2,5-dimethoxyanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345235
[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166204
azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone
CID 109176055
[4-[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 147035240
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54596181

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (CID 121478150) is [4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is COc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1cc2c(nn1)NCCN2[C@H](C)c1cc(Cl)ccc1Cl.
What is the InChIKey of [4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BCTNAFMCUWWQRT-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H31Cl2N7O2/c1-17(20-15-19(28)5-6-21(20)29)36-9-8-30-26-23(36)16-25(32-33-26)31-22-7-4-18(14-24(22)38-3)27(37)35-12-10-34(2)11-13-35/h4-7,14-17H,8-13H2,1-3H3,(H,30,33)(H,31,32)/t17-/m1/s1.
What are the key properties of [4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 556.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 121478150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).