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

C26H31ClN6O — CID 66637737

IUPAC5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C)c2[nH]ccc12.Cl
InChIInChI=1S/C26H30N6O.ClH/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;/h5-12,17,27H,3-4,13-16H2,1-2H3,(H2,28,29,30,31);1H
InChIKeyMDFKFHDEEKBUAP-UHFFFAOYSA-N
MW479.03 g/mol
LogP5.96
Rot. Bonds8

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

5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 66637737) has the molecular formula C26H31ClN6O and a molecular weight of 479.03 g/mol. Its IUPAC name is 5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride
PubChem CID66637737
Molecular FormulaC26H31ClN6O
Molecular Weight479.03 g/mol
Exact Mass478.22
IUPAC Name5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C)c2[nH]ccc12.Cl
InChIInChI=1S/C26H30N6O.ClH/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;/h5-12,17,27H,3-4,13-16H2,1-2H3,(H2,28,29,30,31);1H
InChIKeyMDFKFHDEEKBUAP-UHFFFAOYSA-N
XLogP5.96
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.03
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 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) is 5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C)c2[nH]ccc12.Cl.
What is the InChIKey of 5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is MDFKFHDEEKBUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O.ClH/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;/h5-12,17,27H,3-4,13-16H2,1-2H3,(H2,28,29,30,31);1H.
What are the key properties of 5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride?
5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 479.03 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 66637737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).