1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine

C77H58ClF2N13 — CID 123992953

IUPAC1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine
SMILESCc1ccccc1Nc1ncnc2c1c(-c1cccc(-c3cccc(CCNc4ncnc5c4c(-c4cccc(CN(C)c6ccc(Nc7ncnc8c7c(-c7ccccc7)cn8-c7cccc(Cl)c7)cc6)c4)cn5-c4ccc(F)cc4)c3)c1)cn2-c1ccc(F)cc1
InChIInChI=1S/C77H58ClF2N13/c1-49-12-6-7-23-68(49)89-74-71-67(45-92(76(71)86-48-84-74)63-32-26-59(80)27-33-63)56-20-10-18-54(40-56)53-17-8-13-50(38-53)36-37-81-72-69-66(44-91(75(69)85-46-82-72)62-30-24-58(79)25-31-62)55-19-9-14-51(39-55)42-90(2)61-34-28-60(29-35-61)88-73-70-65(52-15-4-3-5-16-52)43-93(77(70)87-47-83-73)64-22-11-21-57(78)41-64/h3-35,38-41,43-48H,36-37,42H2,1-2H3,(H,81,82,85)(H,83,87,88)(H,84,86,89)
InChIKeyHACYCPGMQVWJPW-UHFFFAOYSA-N
MW1238.85 g/mol
LogP18.57
Rot. Bonds18

About 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine

1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine (PubChem CID 123992953) has the molecular formula C77H58ClF2N13 and a molecular weight of 1238.85 g/mol. Its IUPAC name is 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine
PubChem CID123992953
Molecular FormulaC77H58ClF2N13
Molecular Weight1238.85 g/mol
Exact Mass1237.46
IUPAC Name1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine
SMILESCc1ccccc1Nc1ncnc2c1c(-c1cccc(-c3cccc(CCNc4ncnc5c4c(-c4cccc(CN(C)c6ccc(Nc7ncnc8c7c(-c7ccccc7)cn8-c7cccc(Cl)c7)cc6)c4)cn5-c4ccc(F)cc4)c3)c1)cn2-c1ccc(F)cc1
InChIInChI=1S/C77H58ClF2N13/c1-49-12-6-7-23-68(49)89-74-71-67(45-92(76(71)86-48-84-74)63-32-26-59(80)27-33-63)56-20-10-18-54(40-56)53-17-8-13-50(38-53)36-37-81-72-69-66(44-91(75(69)85-46-82-72)62-30-24-58(79)25-31-62)55-19-9-14-51(39-55)42-90(2)61-34-28-60(29-35-61)88-73-70-65(52-15-4-3-5-16-52)43-93(77(70)87-47-83-73)64-22-11-21-57(78)41-64/h3-35,38-41,43-48H,36-37,42H2,1-2H3,(H,81,82,85)(H,83,87,88)(H,84,86,89)
InChIKeyHACYCPGMQVWJPW-UHFFFAOYSA-N
XLogP18.57
TPSA131.46 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.85
LogP ≤ 518.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine with MolForge

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Related Compounds

N4-[7-(3-Chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-D]pyrimidin-4-YL]-N1,N1-dimethylbenzene-1,4-diamine
CID 4065447
1-[7-(3-Chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-D]pyrimidin-4-YL]-4-(2-fluorophenyl)piperazine
CID 3478125
7-(3-chloro-4-methylphenyl)-N-(4-fluorobenzyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4083304
7-(3-chlorophenyl)-N-(3-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4119439
[7-(3-Chlorophenyl)-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl][(4-fluorophenyl)meth yl]amine
CID 4124508
7-(3-chloro-4-methylphenyl)-N-(3-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4438543
7-(3-chlorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 4607064
N-[2-(4-chlorophenyl)ethyl]-7-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 5004320
4-(4-(3-chlorophenyl)piperazin-1-yl)-7-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 5225028
5-(3-chloro-5-fluorophenyl)-7-(3-methylphenyl)-N-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 68603021
N-[3-chloro-5-[5-[4-(3-chloro-4-fluoroanilino)-7-methylidenecyclopenta[d]pyrimidin-2-yl]-3-pyridinyl]-4-fluorophenyl]-7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 123901903
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine (CID 123992953) is 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine is Cc1ccccc1Nc1ncnc2c1c(-c1cccc(-c3cccc(CCNc4ncnc5c4c(-c4cccc(CN(C)c6ccc(Nc7ncnc8c7c(-c7ccccc7)cn8-c7cccc(Cl)c7)cc6)c4)cn5-c4ccc(F)cc4)c3)c1)cn2-c1ccc(F)cc1.
What is the InChIKey of 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine?
The InChIKey is HACYCPGMQVWJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H58ClF2N13/c1-49-12-6-7-23-68(49)89-74-71-67(45-92(76(71)86-48-84-74)63-32-26-59(80)27-33-63)56-20-10-18-54(40-56)53-17-8-13-50(38-53)36-37-81-72-69-66(44-91(75(69)85-46-82-72)62-30-24-58(79)25-31-62)55-19-9-14-51(39-55)42-90(2)61-34-28-60(29-35-61)88-73-70-65(52-15-4-3-5-16-52)43-93(77(70)87-47-83-73)64-22-11-21-57(78)41-64/h3-35,38-41,43-48H,36-37,42H2,1-2H3,(H,81,82,85)(H,83,87,88)(H,84,86,89).
What are the key properties of 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine?
1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine has a molecular weight of 1238.85 g/mol, XLogP of 18.57, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-4-N-[[3-[7-(4-fluorophenyl)-4-[2-[3-[3-[7-(4-fluorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]phenyl]ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-4-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 123992953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).