N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine

C74H53FN12 — CID 123987133

IUPACN-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2cccc(-c3cn(-c4ccccc4)c4ncnc(Nc5ccc(-c6cccc(-c7cn(-c8ccc(F)cc8)c8ncnc(NCc9ccccc9)c78)c6)cc5)c34)c2)cc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIInChI=1S/C74H53FN12/c1-48-28-29-54(40-65(48)84-71-67-62(51-18-8-3-9-19-51)42-85(73(67)82-47-79-71)59-24-10-4-11-25-59)53-21-15-23-56(39-53)64-44-86(60-26-12-5-13-27-60)74-68(64)70(78-46-81-74)83-58-34-30-50(31-35-58)52-20-14-22-55(38-52)63-43-87(61-36-32-57(75)33-37-61)72-66(63)69(77-45-80-72)76-41-49-16-6-2-7-17-49/h2-40,42-47H,41H2,1H3,(H,76,77,80)(H,78,81,83)(H,79,82,84)
InChIKeyPUEXYCBPWWPLFG-UHFFFAOYSA-N
MW1129.32 g/mol
LogP17.77
Rot. Bonds15

About N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine

N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 123987133) has the molecular formula C74H53FN12 and a molecular weight of 1129.32 g/mol. Its IUPAC name is N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID123987133
Molecular FormulaC74H53FN12
Molecular Weight1129.32 g/mol
Exact Mass1128.45
IUPAC NameN-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2cccc(-c3cn(-c4ccccc4)c4ncnc(Nc5ccc(-c6cccc(-c7cn(-c8ccc(F)cc8)c8ncnc(NCc9ccccc9)c78)c6)cc5)c34)c2)cc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIInChI=1S/C74H53FN12/c1-48-28-29-54(40-65(48)84-71-67-62(51-18-8-3-9-19-51)42-85(73(67)82-47-79-71)59-24-10-4-11-25-59)53-21-15-23-56(39-53)64-44-86(60-26-12-5-13-27-60)74-68(64)70(78-46-81-74)83-58-34-30-50(31-35-58)52-20-14-22-55(38-52)63-43-87(61-36-32-57(75)33-37-61)72-66(63)69(77-45-80-72)76-41-49-16-6-2-7-17-49/h2-40,42-47H,41H2,1H3,(H,76,77,80)(H,78,81,83)(H,79,82,84)
InChIKeyPUEXYCBPWWPLFG-UHFFFAOYSA-N
XLogP17.77
TPSA128.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.32
LogP ≤ 517.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

7-(4-fluorophenyl)-N-(2-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 3257208
7-(4-fluorophenyl)-5-phenyl-N-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4225571
4-(4-benzylphenyl)-6-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-9H-pyrido[2,3-b]indole
CID 72195474
4-(2-fluoro-4-phenylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72195747
4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 90013708
4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 90013887
4-(4-benzylpiperidin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 90013908
(2-Methylphenyl)[7-(4-methylphenyl)-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl]amine
CID 4172694
4-(3-cyclobutyl-1-cyclohexylindol-5-yl)-N-[5-[(4-cyclohexylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 137497366
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylindol-5-yl)pyrimidin-2-amine
CID 137497373
4-(4-benzylphenyl)-6-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-9H-pyrido[2,3-b]indole
CID 168269247
N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-amine
CID 70980034

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 123987133) is N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(-c2cccc(-c3cn(-c4ccccc4)c4ncnc(Nc5ccc(-c6cccc(-c7cn(-c8ccc(F)cc8)c8ncnc(NCc9ccccc9)c78)c6)cc5)c34)c2)cc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1.
What is the InChIKey of N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PUEXYCBPWWPLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H53FN12/c1-48-28-29-54(40-65(48)84-71-67-62(51-18-8-3-9-19-51)42-85(73(67)82-47-79-71)59-24-10-4-11-25-59)53-21-15-23-56(39-53)64-44-86(60-26-12-5-13-27-60)74-68(64)70(78-46-81-74)83-58-34-30-50(31-35-58)52-20-14-22-55(38-52)63-43-87(61-36-32-57(75)33-37-61)72-66(63)69(77-45-80-72)76-41-49-16-6-2-7-17-49/h2-40,42-47H,41H2,1H3,(H,76,77,80)(H,78,81,83)(H,79,82,84).
What are the key properties of N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1129.32 g/mol, XLogP of 17.77, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[4-[3-[4-(benzylamino)-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]anilino]-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-methylphenyl]-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123987133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).