4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride

C25H28Cl2N6O — CID 66637333

IUPAC4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c2[nH]ccc12.Cl
InChIInChI=1S/C25H27ClN6O.ClH/c1-17-16-28-25(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;/h4-11,16,27H,2-3,12-15H2,1H3,(H2,28,29,30,31);1H
InChIKeyRXCGPWLRFLIFSA-UHFFFAOYSA-N
MW499.45 g/mol
LogP6.30
Rot. Bonds8

About 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride

4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 66637333) has the molecular formula C25H28Cl2N6O and a molecular weight of 499.45 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;hydrochloride.

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;hydrochloride
PubChem CID66637333
Molecular FormulaC25H28Cl2N6O
Molecular Weight499.45 g/mol
Exact Mass498.17
IUPAC Name4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c2[nH]ccc12.Cl
InChIInChI=1S/C25H27ClN6O.ClH/c1-17-16-28-25(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;/h4-11,16,27H,2-3,12-15H2,1H3,(H2,28,29,30,31);1H
InChIKeyRXCGPWLRFLIFSA-UHFFFAOYSA-N
XLogP6.30
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;hydrochloride?
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;hydrochloride (CID 66637333) is 4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c2[nH]ccc12.Cl.
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;hydrochloride?
The InChIKey is RXCGPWLRFLIFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O.ClH/c1-17-16-28-25(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;/h4-11,16,27H,2-3,12-15H2,1H3,(H2,28,29,30,31);1H.
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;hydrochloride?
4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 499.45 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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;hydrochloride is sourced from PubChem (CID 66637333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).