N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C43H34N12O2S — CID 145387978

IUPACN-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2cccs2)cc1Nc1ncnc2[nH]cc(-c3cc(-c4cc(OC)c(Nc5ncnc6[nH]cc(-c7ccn(C)n7)c56)cc4-c4ccccc4)[nH]n3)c12
InChIInChI=1S/C43H34N12O2S/c1-55-14-13-30(54-55)28-20-44-40-38(28)42(48-22-46-40)51-34-17-26(24-8-5-4-6-9-24)27(18-36(34)57-3)31-19-32(53-52-31)29-21-45-41-39(29)43(49-23-47-41)50-33-16-25(11-12-35(33)56-2)37-10-7-15-58-37/h4-23H,1-3H3,(H,52,53)(H2,44,46,48,51)(H2,45,47,49,50)
InChIKeyKQSMDDJQOFJODL-UHFFFAOYSA-N
MW782.89 g/mol
LogP9.59
Rot. Bonds11

About N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 145387978) has the molecular formula C43H34N12O2S and a molecular weight of 782.89 g/mol. Its IUPAC name is N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID145387978
Molecular FormulaC43H34N12O2S
Molecular Weight782.89 g/mol
Exact Mass782.26
IUPAC NameN-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2cccs2)cc1Nc1ncnc2[nH]cc(-c3cc(-c4cc(OC)c(Nc5ncnc6[nH]cc(-c7ccn(C)n7)c56)cc4-c4ccccc4)[nH]n3)c12
InChIInChI=1S/C43H34N12O2S/c1-55-14-13-30(54-55)28-20-44-40-38(28)42(48-22-46-40)51-34-17-26(24-8-5-4-6-9-24)27(18-36(34)57-3)31-19-32(53-52-31)29-21-45-41-39(29)43(49-23-47-41)50-33-16-25(11-12-35(33)56-2)37-10-7-15-58-37/h4-23H,1-3H3,(H,52,53)(H2,44,46,48,51)(H2,45,47,49,50)
InChIKeyKQSMDDJQOFJODL-UHFFFAOYSA-N
XLogP9.59
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.89
LogP ≤ 59.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 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

2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(5-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 168870250
3-[3-Methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817177
6-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 68223478
6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 68223485
6-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 68223531
6-N-(5-methyl-4-piperidin-2-yl-2-propan-2-yloxyphenyl)-4-N-(5-methyl-2-propan-2-ylsulfanylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 68263737
3-methyl-6-N-[5-methyl-2-propan-2-yloxy-4-[1-(1-pyrazol-1-ylpropan-2-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 68318371
4-[2-methoxy-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]morpholine
CID 76281947
3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine
CID 76281948
N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-(3-methoxyphenyl)ethanamine
CID 90919494
6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 118964360
N-(2-methoxy-5-phenylphenyl)-3-thiophen-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 132049151

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 145387978) is N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(-c2cccs2)cc1Nc1ncnc2[nH]cc(-c3cc(-c4cc(OC)c(Nc5ncnc6[nH]cc(-c7ccn(C)n7)c56)cc4-c4ccccc4)[nH]n3)c12.
What is the InChIKey of N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KQSMDDJQOFJODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N12O2S/c1-55-14-13-30(54-55)28-20-44-40-38(28)42(48-22-46-40)51-34-17-26(24-8-5-4-6-9-24)27(18-36(34)57-3)31-19-32(53-52-31)29-21-45-41-39(29)43(49-23-47-41)50-33-16-25(11-12-35(33)56-2)37-10-7-15-58-37/h4-23H,1-3H3,(H,52,53)(H2,44,46,48,51)(H2,45,47,49,50).
What are the key properties of N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 782.89 g/mol, XLogP of 9.59, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[3-[4-(2-methoxy-5-thiophen-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyrazol-5-yl]-5-phenylphenyl]-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 145387978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).