2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine

C51H55ClN12O2 — CID 91109325

IUPAC2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(OCCN3CCC(Cc4cnc(Nc5ccc(OCCN6CCCC6)cc5)nc4Nc4ccc(Cl)c5[nH]ccc45)C3)cc2)nc1Nc1ccc(C)c2[nH]ccc12
InChIInChI=1S/C51H55ClN12O2/c1-33-5-15-44(41-17-20-53-46(33)41)59-48-34(2)30-55-50(61-48)57-37-6-12-40(13-7-37)66-28-26-64-24-19-35(32-64)29-36-31-56-51(62-49(36)60-45-16-14-43(52)47-42(45)18-21-54-47)58-38-8-10-39(11-9-38)65-27-25-63-22-3-4-23-63/h5-18,20-21,30-31,35,53-54H,3-4,19,22-29,32H2,1-2H3,(H2,55,57,59,61)(H2,56,58,60,62)
InChIKeyDZFKOYOEYRQDIU-UHFFFAOYSA-N
MW903.54 g/mol
LogP10.89
Rot. Bonds18

About 2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine

2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine (PubChem CID 91109325) has the molecular formula C51H55ClN12O2 and a molecular weight of 903.54 g/mol. Its IUPAC name is 2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine
PubChem CID91109325
Molecular FormulaC51H55ClN12O2
Molecular Weight903.54 g/mol
Exact Mass902.43
IUPAC Name2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(OCCN3CCC(Cc4cnc(Nc5ccc(OCCN6CCCC6)cc5)nc4Nc4ccc(Cl)c5[nH]ccc45)C3)cc2)nc1Nc1ccc(C)c2[nH]ccc12
InChIInChI=1S/C51H55ClN12O2/c1-33-5-15-44(41-17-20-53-46(33)41)59-48-34(2)30-55-50(61-48)57-37-6-12-40(13-7-37)66-28-26-64-24-19-35(32-64)29-36-31-56-51(62-49(36)60-45-16-14-43(52)47-42(45)18-21-54-47)58-38-8-10-39(11-9-38)65-27-25-63-22-3-4-23-63/h5-18,20-21,30-31,35,53-54H,3-4,19,22-29,32H2,1-2H3,(H2,55,57,59,61)(H2,56,58,60,62)
InChIKeyDZFKOYOEYRQDIU-UHFFFAOYSA-N
XLogP10.89
TPSA156.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500903.54
LogP ≤ 510.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]-N-[4-(difluoromethoxy)phenyl]pyrimidin-4-amine;2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]-N-(4-methoxyphenyl)pyrimidin-4-amine
CID 161851526
4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 57674965
N2-(4-(2-(Pyrrolidin-1-yl)ethoxy)phenyl)-5-methyl-N4-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine
CID 57675002
4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 66637333
5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 66637737
4-N-(7-chloro-1H-indol-4-yl)-5-methyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 66783308
5-(2-methyl-1H-indol-5-yl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine
CID 68306620
3,6-bis[4-(4-chloro-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-4-N,4-N-diethyl-1-N,1-N-dimethylhexane-1,4-diamine
CID 68627831
4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 89322118
9-[[5-chloro-2-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
CID 129244635
4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 143939184
7-[3-[(2,10-Dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]purin-6-amine;9-[3-[(2,10-dichloro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]purin-6-amine
CID 157134541

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine (CID 91109325) is 2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(OCCN3CCC(Cc4cnc(Nc5ccc(OCCN6CCCC6)cc5)nc4Nc4ccc(Cl)c5[nH]ccc45)C3)cc2)nc1Nc1ccc(C)c2[nH]ccc12.
What is the InChIKey of 2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is DZFKOYOEYRQDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55ClN12O2/c1-33-5-15-44(41-17-20-53-46(33)41)59-48-34(2)30-55-50(61-48)57-37-6-12-40(13-7-37)66-28-26-64-24-19-35(32-64)29-36-31-56-51(62-49(36)60-45-16-14-43(52)47-42(45)18-21-54-47)58-38-8-10-39(11-9-38)65-27-25-63-22-3-4-23-63/h5-18,20-21,30-31,35,53-54H,3-4,19,22-29,32H2,1-2H3,(H2,55,57,59,61)(H2,56,58,60,62).
What are the key properties of 2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine?
2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 903.54 g/mol, XLogP of 10.89, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-[3-[[4-[(7-chloro-1H-indol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]ethoxy]phenyl]-5-methyl-4-N-(7-methyl-1H-indol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 91109325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).