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

C51H57ClN12O2 — CID 143939184

IUPAC4-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
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C)c2[nH]ccc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c2[nH]ccc12
InChIInChI=1S/C26H30N6O.C25H27ClN6O/c1-18-5-10-23(22-11-12-27-24(18)22)30-25-19(2)17-28-26(31-25)29-20-6-8-21(9-7-20)33-16-15-32-13-3-4-14-32;1-17-16-28-25(31-24(17)30-22-9-8-21(26)23-20(22)10-11-27-23)29-18-4-6-19(7-5-18)33-15-14-32-12-2-3-13-32/h5-12,17,27H,3-4,13-16H2,1-2H3,(H2,28,29,30,31);4-11,16,27H,2-3,12-15H2,1H3,(H2,28,29,30,31)
InChIKeyIXBOATTVRMTUAA-UHFFFAOYSA-N
MW905.55 g/mol
LogP11.42
Rot. Bonds16

About 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

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 (PubChem CID 143939184) has the molecular formula C51H57ClN12O2 and a molecular weight of 905.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID143939184
Molecular FormulaC51H57ClN12O2
Molecular Weight905.55 g/mol
Exact Mass904.44
IUPAC Name4-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
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C)c2[nH]ccc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c2[nH]ccc12
InChIInChI=1S/C26H30N6O.C25H27ClN6O/c1-18-5-10-23(22-11-12-27-24(18)22)30-25-19(2)17-28-26(31-25)29-20-6-8-21(9-7-20)33-16-15-32-13-3-4-14-32;1-17-16-28-25(31-24(17)30-22-9-8-21(26)23-20(22)10-11-27-23)29-18-4-6-19(7-5-18)33-15-14-32-12-2-3-13-32/h5-12,17,27H,3-4,13-16H2,1-2H3,(H2,28,29,30,31);4-11,16,27H,2-3,12-15H2,1H3,(H2,28,29,30,31)
InChIKeyIXBOATTVRMTUAA-UHFFFAOYSA-N
XLogP11.42
TPSA156.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500905.55
LogP ≤ 511.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 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 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-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine
CID 54755713
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-(1H-indol-5-ylmethyl)-2-N-[2-[5-(2-morpholin-4-ylethoxy)-1H-indol-3-yl]ethyl]pyrimidine-2,4-diamine
CID 67470616
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C)c2[nH]ccc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c2[nH]ccc12.
What is the InChIKey of 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?
The InChIKey is IXBOATTVRMTUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O.C25H27ClN6O/c1-18-5-10-23(22-11-12-27-24(18)22)30-25-19(2)17-28-26(31-25)29-20-6-8-21(9-7-20)33-16-15-32-13-3-4-14-32;1-17-16-28-25(31-24(17)30-22-9-8-21(26)23-20(22)10-11-27-23)29-18-4-6-19(7-5-18)33-15-14-32-12-2-3-13-32/h5-12,17,27H,3-4,13-16H2,1-2H3,(H2,28,29,30,31);4-11,16,27H,2-3,12-15H2,1H3,(H2,28,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 905.55 g/mol, XLogP of 11.42, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143939184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).