2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine

C51H59FN12O — CID 90786508

IUPAC2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(OCCN3CCC(Cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc4Nc4cccc(C(C)(C)C)c4)C3)cc2)nc1Nc1ccc(F)c2[nH]ccc12
InChIInChI=1S/C51H59FN12O/c1-34-31-54-49(60-47(34)59-45-18-17-44(52)46-43(45)19-21-53-46)58-39-11-15-42(16-12-39)65-28-27-63-22-20-35(33-63)29-36-32-55-50(61-48(36)56-40-8-6-7-37(30-40)51(2,3)4)57-38-9-13-41(14-10-38)64-25-23-62(5)24-26-64/h6-19,21,30-32,35,53H,20,22-29,33H2,1-5H3,(H2,54,58,59,60)(H2,55,56,57,61)
InChIKeyPEFQUEFTDIJJCG-UHFFFAOYSA-N
MW875.11 g/mol
LogP10.16
Rot. Bonds15

About 2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine

2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine (PubChem CID 90786508) has the molecular formula C51H59FN12O and a molecular weight of 875.11 g/mol. Its IUPAC name is 2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine
PubChem CID90786508
Molecular FormulaC51H59FN12O
Molecular Weight875.11 g/mol
Exact Mass874.49
IUPAC Name2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(OCCN3CCC(Cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc4Nc4cccc(C(C)(C)C)c4)C3)cc2)nc1Nc1ccc(F)c2[nH]ccc12
InChIInChI=1S/C51H59FN12O/c1-34-31-54-49(60-47(34)59-45-18-17-44(52)46-43(45)19-21-53-46)58-39-11-15-42(16-12-39)65-28-27-63-22-20-35(33-63)29-36-32-55-50(61-48(36)56-40-8-6-7-37(30-40)51(2,3)4)57-38-9-13-41(14-10-38)64-25-23-62(5)24-26-64/h6-19,21,30-32,35,53H,20,22-29,33H2,1-5H3,(H2,54,58,59,60)(H2,55,56,57,61)
InChIKeyPEFQUEFTDIJJCG-UHFFFAOYSA-N
XLogP10.16
TPSA134.42 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.11
LogP ≤ 510.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072363
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 46884648
5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155543350
5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155548702
Mpo-IN-5
CID 156011515
4-[5-[4-[4-[5-(3-fluoro-4-methoxy-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413822
US11407757, Cpd 104
CID 149865116
US11407757, Cpd 105
CID 149954062
US11407757, Cpd 11
CID 150121851
US11407757, Cpd 112
CID 150334837
US11407757, Cpd 92
CID 150575732
US11407757, Cpd 19
CID 150682135

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine (CID 90786508) is 2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(OCCN3CCC(Cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc4Nc4cccc(C(C)(C)C)c4)C3)cc2)nc1Nc1ccc(F)c2[nH]ccc12.
What is the InChIKey of 2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is PEFQUEFTDIJJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59FN12O/c1-34-31-54-49(60-47(34)59-45-18-17-44(52)46-43(45)19-21-53-46)58-39-11-15-42(16-12-39)65-28-27-63-22-20-35(33-63)29-36-32-55-50(61-48(36)56-40-8-6-7-37(30-40)51(2,3)4)57-38-9-13-41(14-10-38)64-25-23-62(5)24-26-64/h6-19,21,30-32,35,53H,20,22-29,33H2,1-5H3,(H2,54,58,59,60)(H2,55,56,57,61).
What are the key properties of 2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine?
2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 875.11 g/mol, XLogP of 10.16, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-[3-[[4-(3-tert-butylanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 90786508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).