4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride

C23H26ClN5O3S — CID 44526920

IUPAC4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride
SMILESCc1cc(N2Cc3ccccc3C2)nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1.Cl
InChIInChI=1S/C23H25N5O3S.ClH/c1-17-14-22(27-15-18-4-2-3-5-19(18)16-27)26-23(24-17)25-20-6-8-21(9-7-20)32(29,30)28-10-12-31-13-11-28;/h2-9,14H,10-13,15-16H2,1H3,(H,24,25,26);1H
InChIKeyIFINYGTXQAOIHY-UHFFFAOYSA-N
MW488.01 g/mol
LogP3.49
Rot. Bonds5

About 4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride

4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride (PubChem CID 44526920) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride
PubChem CID44526920
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride
SMILESCc1cc(N2Cc3ccccc3C2)nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1.Cl
InChIInChI=1S/C23H25N5O3S.ClH/c1-17-14-22(27-15-18-4-2-3-5-19(18)16-27)26-23(24-17)25-20-6-8-21(9-7-20)32(29,30)28-10-12-31-13-11-28;/h2-9,14H,10-13,15-16H2,1H3,(H,24,25,26);1H
InChIKeyIFINYGTXQAOIHY-UHFFFAOYSA-N
XLogP3.49
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride (CID 44526920) is 4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride is Cc1cc(N2Cc3ccccc3C2)nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1.Cl.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride?
The InChIKey is IFINYGTXQAOIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S.ClH/c1-17-14-22(27-15-18-4-2-3-5-19(18)16-27)26-23(24-17)25-20-6-8-21(9-7-20)32(29,30)28-10-12-31-13-11-28;/h2-9,14H,10-13,15-16H2,1H3,(H,24,25,26);1H.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride?
4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride has a molecular weight of 488.01 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-6-methyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 44526920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).