6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine

C21H29N5O2S — CID 155903114

IUPAC6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine
SMILESCCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C21H29N5O2S/c1-5-10-22-20-15-18(23-21(24-20)29(4,27)28)16-7-8-19-17(14-16)9-13-26(19)12-6-11-25(2)3/h7-9,13-15H,5-6,10-12H2,1-4H3,(H,22,23,24)
InChIKeyZDOGUAMAYSSYLX-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.28
Rot. Bonds9

About 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine

6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine (PubChem CID 155903114) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine
PubChem CID155903114
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine
SMILESCCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C21H29N5O2S/c1-5-10-22-20-15-18(23-21(24-20)29(4,27)28)16-7-8-19-17(14-16)9-13-26(19)12-6-11-25(2)3/h7-9,13-15H,5-6,10-12H2,1-4H3,(H,22,23,24)
InChIKeyZDOGUAMAYSSYLX-UHFFFAOYSA-N
XLogP3.28
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine?
The IUPAC name of 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine (CID 155903114) is 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine is CCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1.
What is the InChIKey of 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine?
The InChIKey is ZDOGUAMAYSSYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-5-10-22-20-15-18(23-21(24-20)29(4,27)28)16-7-8-19-17(14-16)9-13-26(19)12-6-11-25(2)3/h7-9,13-15H,5-6,10-12H2,1-4H3,(H,22,23,24).
What are the key properties of 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine?
6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine has a molecular weight of 415.56 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 155903114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).