N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C44H39N13O2S — CID 145387991

IUPACN-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1c(Nc2ncnc3[nH]cc(-c4cn[nH]c4)c23)cc(-c2ccccc2)cc1-c1[nH]ncc1C1(C)CNc2ncnc(Nc3cc(-c4ccc(N)s4)ccc3OC)c21
InChIInChI=1S/C44H39N13O2S/c1-4-59-39-28(14-26(24-8-6-5-7-9-24)16-32(39)56-41-36-29(27-17-52-53-18-27)19-46-40(36)48-22-49-41)38-30(20-54-57-38)44(2)21-47-42-37(44)43(51-23-50-42)55-31-15-25(10-11-33(31)58-3)34-12-13-35(45)60-34/h5-20,22-23H,4,21,45H2,1-3H3,(H,52,53)(H,54,57)(H2,46,48,49,56)(H2,47,50,51,55)
InChIKeyOZUKBTIHIHNOIG-UHFFFAOYSA-N
MW813.95 g/mol
LogP9.13
Rot. Bonds12

About N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 145387991) has the molecular formula C44H39N13O2S and a molecular weight of 813.95 g/mol. Its IUPAC name is N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID145387991
Molecular FormulaC44H39N13O2S
Molecular Weight813.95 g/mol
Exact Mass813.31
IUPAC NameN-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1c(Nc2ncnc3[nH]cc(-c4cn[nH]c4)c23)cc(-c2ccccc2)cc1-c1[nH]ncc1C1(C)CNc2ncnc(Nc3cc(-c4ccc(N)s4)ccc3OC)c21
InChIInChI=1S/C44H39N13O2S/c1-4-59-39-28(14-26(24-8-6-5-7-9-24)16-32(39)56-41-36-29(27-17-52-53-18-27)19-46-40(36)48-22-49-41)38-30(20-54-57-38)44(2)21-47-42-37(44)43(51-23-50-42)55-31-15-25(10-11-33(31)58-3)34-12-13-35(45)60-34/h5-20,22-23H,4,21,45H2,1-3H3,(H,52,53)(H,54,57)(H2,46,48,49,56)(H2,47,50,51,55)
InChIKeyOZUKBTIHIHNOIG-UHFFFAOYSA-N
XLogP9.13
TPSA205.28 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500813.95
LogP ≤ 59.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-(2-methoxy-5-pyridin-3-ylphenyl)-3-thiophen-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 132049154
N-[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 132049241
N-[2-methoxy-3-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-4-yl]-5-pyridin-2-ylanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-4-yl]-5-thiophen-3-ylphenyl]-5-(1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 132049243
5-[4-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]thiophene-2-carbonitrile
CID 132049244
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 137087227
3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-phenylmethoxy-3-pyridinyl)-1H-indazole
CID 137111893
N-(2-methoxy-5-thiophen-2-ylphenyl)-5-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 137245110
N-(2-methoxy-5-thiophen-3-ylphenyl)-5-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 137245112
N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 137245125
N-[2-methoxy-3-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-4-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 137245126
5-[3-[[5-[3-[2-ethoxy-5-phenyl-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methoxyphenyl]thiophene-2-carbonitrile
CID 137245130
3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine
CID 137245142

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 145387991) is N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCOc1c(Nc2ncnc3[nH]cc(-c4cn[nH]c4)c23)cc(-c2ccccc2)cc1-c1[nH]ncc1C1(C)CNc2ncnc(Nc3cc(-c4ccc(N)s4)ccc3OC)c21.
What is the InChIKey of N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OZUKBTIHIHNOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N13O2S/c1-4-59-39-28(14-26(24-8-6-5-7-9-24)16-32(39)56-41-36-29(27-17-52-53-18-27)19-46-40(36)48-22-49-41)38-30(20-54-57-38)44(2)21-47-42-37(44)43(51-23-50-42)55-31-15-25(10-11-33(31)58-3)34-12-13-35(45)60-34/h5-20,22-23H,4,21,45H2,1-3H3,(H,52,53)(H,54,57)(H2,46,48,49,56)(H2,47,50,51,55).
What are the key properties of N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 813.95 g/mol, XLogP of 9.13, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-[5-(5-aminothiophen-2-yl)-2-methoxyanilino]-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-2-ethoxy-5-phenylphenyl]-5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 145387991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).