methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate

C32H39N7O4 — CID 134303365

IUPACmethyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccccc1Oc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc2ccn(C)c12
InChIInChI=1S/C32H39N7O4/c1-36-17-19-39(20-18-36)22-11-15-38(16-12-22)23-9-10-25(28(21-23)41-3)33-32-34-26-13-14-37(2)29(26)30(35-32)43-27-8-6-5-7-24(27)31(40)42-4/h5-10,13-14,21-22H,11-12,15-20H2,1-4H3,(H,33,34,35)
InChIKeyPYVCKNZGYDBNFK-UHFFFAOYSA-N
MW585.71 g/mol
LogP4.52
Rot. Bonds8

About methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate

methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate (PubChem CID 134303365) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate
PubChem CID134303365
Molecular FormulaC32H39N7O4
Molecular Weight585.71 g/mol
Exact Mass585.31
IUPAC Namemethyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccccc1Oc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc2ccn(C)c12
InChIInChI=1S/C32H39N7O4/c1-36-17-19-39(20-18-36)22-11-15-38(16-12-22)23-9-10-25(28(21-23)41-3)33-32-34-26-13-14-37(2)29(26)30(35-32)43-27-8-6-5-7-24(27)31(40)42-4/h5-10,13-14,21-22H,11-12,15-20H2,1-4H3,(H,33,34,35)
InChIKeyPYVCKNZGYDBNFK-UHFFFAOYSA-N
XLogP4.52
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303331
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methyl-4-N-[(2-propan-2-ylsulfonylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303315
methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate
CID 134256318
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridin-2-amine
CID 175810607
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-methyl-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284589
4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine
CID 59284628
methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
CID 159924916
15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one
CID 90431810
4-N-cyclopropyl-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936168
N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 140936156
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate (CID 134303365) is methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate is COC(=O)c1ccccc1Oc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc2ccn(C)c12.
What is the InChIKey of methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate?
The InChIKey is PYVCKNZGYDBNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-36-17-19-39(20-18-36)22-11-15-38(16-12-22)23-9-10-25(28(21-23)41-3)33-32-34-26-13-14-37(2)29(26)30(35-32)43-27-8-6-5-7-24(27)31(40)42-4/h5-10,13-14,21-22H,11-12,15-20H2,1-4H3,(H,33,34,35).
What are the key properties of methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate?
methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate has a molecular weight of 585.71 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 134303365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).