6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine

C34H43N11O — CID 167155575

IUPAC6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nc(Nc2ccc3nccnc3c2N(C)C)c2cc[nH]c2n1
InChIInChI=1S/C34H43N11O/c1-22-20-27(29(46-5)21-28(22)45-14-9-23(10-15-45)44-18-16-43(4)17-19-44)39-34-40-32-24(8-11-37-32)33(41-34)38-26-7-6-25-30(31(26)42(2)3)36-13-12-35-25/h6-8,11-13,20-21,23H,9-10,14-19H2,1-5H3,(H3,37,38,39,40,41)
InChIKeyCTLKMMORLAFQQW-UHFFFAOYSA-N
MW621.79 g/mol
LogP4.99
Rot. Bonds8

About 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine

6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine (PubChem CID 167155575) has the molecular formula C34H43N11O and a molecular weight of 621.79 g/mol. Its IUPAC name is 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine.

Molecular Properties

Compound Name6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine
PubChem CID167155575
Molecular FormulaC34H43N11O
Molecular Weight621.79 g/mol
Exact Mass621.37
IUPAC Name6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nc(Nc2ccc3nccnc3c2N(C)C)c2cc[nH]c2n1
InChIInChI=1S/C34H43N11O/c1-22-20-27(29(46-5)21-28(22)45-14-9-23(10-15-45)44-18-16-43(4)17-19-44)39-34-40-32-24(8-11-37-32)33(41-34)38-26-7-6-25-30(31(26)42(2)3)36-13-12-35-25/h6-8,11-13,20-21,23H,9-10,14-19H2,1-5H3,(H3,37,38,39,40,41)
InChIKeyCTLKMMORLAFQQW-UHFFFAOYSA-N
XLogP4.99
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.79
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170248364
6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170247651
6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170248807
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278050
4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine
CID 146622874
5-N-ethyl-6-N-[5-ethyl-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170248567
4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164563972
5-cyclopropyl-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 146624190
4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine
CID 155426960
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 174020601
2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(4-phosphorosoquinolin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 174207248
2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(8-phosphorosoimidazo[1,2-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 174208011

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine?
The IUPAC name of 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine (CID 167155575) is 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine.
What is the SMILES notation for 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine?
The canonical SMILES for 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nc(Nc2ccc3nccnc3c2N(C)C)c2cc[nH]c2n1.
What is the InChIKey of 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine?
The InChIKey is CTLKMMORLAFQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N11O/c1-22-20-27(29(46-5)21-28(22)45-14-9-23(10-15-45)44-18-16-43(4)17-19-44)39-34-40-32-24(8-11-37-32)33(41-34)38-26-7-6-25-30(31(26)42(2)3)36-13-12-35-25/h6-8,11-13,20-21,23H,9-10,14-19H2,1-5H3,(H3,37,38,39,40,41).
What are the key properties of 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine?
6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine has a molecular weight of 621.79 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine is sourced from PubChem (CID 167155575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).