methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate

C28H32N6O4 — CID 140936164

IUPACmethyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(O)CC3)cc2OC(C)C)nc2cc[nH]c12
InChIInChI=1S/C28H32N6O4/c1-17(2)38-24-16-18(34-14-11-19(35)12-15-34)8-9-22(24)31-28-32-23-10-13-29-25(23)26(33-28)30-21-7-5-4-6-20(21)27(36)37-3/h4-10,13,16-17,19,29,35H,11-12,14-15H2,1-3H3,(H2,30,31,32,33)
InChIKeyNKUIOSKMPBUMAY-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.98
Rot. Bonds8

About methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate

methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 140936164) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
PubChem CID140936164
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Namemethyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(O)CC3)cc2OC(C)C)nc2cc[nH]c12
InChIInChI=1S/C28H32N6O4/c1-17(2)38-24-16-18(34-14-11-19(35)12-15-34)8-9-22(24)31-28-32-23-10-13-29-25(23)26(33-28)30-21-7-5-4-6-20(21)27(36)37-3/h4-10,13,16-17,19,29,35H,11-12,14-15H2,1-3H3,(H2,30,31,32,33)
InChIKeyNKUIOSKMPBUMAY-UHFFFAOYSA-N
XLogP4.98
TPSA124.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936191
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
1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936176
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
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
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936199
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
1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226480
methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate
CID 134256318
methyl 2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
CID 158928345
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide
CID 59737625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate (CID 140936164) is methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(O)CC3)cc2OC(C)C)nc2cc[nH]c12.
What is the InChIKey of methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is NKUIOSKMPBUMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-17(2)38-24-16-18(34-14-11-19(35)12-15-34)8-9-22(24)31-28-32-23-10-13-29-25(23)26(33-28)30-21-7-5-4-6-20(21)27(36)37-3/h4-10,13,16-17,19,29,35H,11-12,14-15H2,1-3H3,(H2,30,31,32,33).
What are the key properties of methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 516.60 g/mol, XLogP of 4.98, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 140936164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).