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

C43H34N12O2S — CID 137245126

IUPACN-[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
SMILESCOc1ccc(-c2cccs2)cc1Nc1ncnc2[nH]cc(-c3n[nH]cc3-c3cc(-c4ccccc4)cc(Nc4ncnc5[nH]cc(-c6ccn(C)n6)c45)c3OC)c12
InChIInChI=1S/C43H34N12O2S/c1-55-14-13-31(54-55)29-19-44-40-36(29)42(48-22-46-40)52-33-18-26(24-8-5-4-6-9-24)16-27(39(33)57-3)28-21-50-53-38(28)30-20-45-41-37(30)43(49-23-47-41)51-32-17-25(11-12-34(32)56-2)35-10-7-15-58-35/h4-23H,1-3H3,(H,50,53)(H2,44,46,48,52)(H2,45,47,49,51)
InChIKeyLWYHOCGUWHDMET-UHFFFAOYSA-N
MW782.89 g/mol
LogP9.59
Rot. Bonds11

About 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

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 (PubChem CID 137245126) has the molecular formula C43H34N12O2S and a molecular weight of 782.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID137245126
Molecular FormulaC43H34N12O2S
Molecular Weight782.89 g/mol
Exact Mass782.26
IUPAC NameN-[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
SMILESCOc1ccc(-c2cccs2)cc1Nc1ncnc2[nH]cc(-c3n[nH]cc3-c3cc(-c4ccccc4)cc(Nc4ncnc5[nH]cc(-c6ccn(C)n6)c45)c3OC)c12
InChIInChI=1S/C43H34N12O2S/c1-55-14-13-31(54-55)29-19-44-40-36(29)42(48-22-46-40)52-33-18-26(24-8-5-4-6-9-24)16-27(39(33)57-3)28-21-50-53-38(28)30-20-45-41-37(30)43(49-23-47-41)51-32-17-25(11-12-34(32)56-2)35-10-7-15-58-35/h4-23H,1-3H3,(H,50,53)(H2,44,46,48,52)(H2,45,47,49,51)
InChIKeyLWYHOCGUWHDMET-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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cccs2)cc1Nc1ncnc2[nH]cc(-c3n[nH]cc3-c3cc(-c4ccccc4)cc(Nc4ncnc5[nH]cc(-c6ccn(C)n6)c45)c3OC)c12.
What is the InChIKey of 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?
The InChIKey is LWYHOCGUWHDMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N12O2S/c1-55-14-13-31(54-55)29-19-44-40-36(29)42(48-22-46-40)52-33-18-26(24-8-5-4-6-9-24)16-27(39(33)57-3)28-21-50-53-38(28)30-20-45-41-37(30)43(49-23-47-41)51-32-17-25(11-12-34(32)56-2)35-10-7-15-58-35/h4-23H,1-3H3,(H,50,53)(H2,44,46,48,52)(H2,45,47,49,51).
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 137245126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).