4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine

C28H42N6OS — CID 91119381

IUPAC4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine
SMILESCC1Cc2ccc(C3CCN(S(=O)C(C)C)CC3)cc2CN1c1cc(N2CCN(C)CC2)cc(N)n1
InChIInChI=1S/C28H42N6OS/c1-20(2)36(35)33-9-7-22(8-10-33)24-6-5-23-15-21(3)34(19-25(23)16-24)28-18-26(17-27(29)30-28)32-13-11-31(4)12-14-32/h5-6,16-18,20-22H,7-15,19H2,1-4H3,(H2,29,30)
InChIKeyIBDBJKZEVXNMNA-UHFFFAOYSA-N
MW510.75 g/mol
LogP3.62
Rot. Bonds5

About 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine

4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine (PubChem CID 91119381) has the molecular formula C28H42N6OS and a molecular weight of 510.75 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine
PubChem CID91119381
Molecular FormulaC28H42N6OS
Molecular Weight510.75 g/mol
Exact Mass510.31
IUPAC Name4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine
SMILESCC1Cc2ccc(C3CCN(S(=O)C(C)C)CC3)cc2CN1c1cc(N2CCN(C)CC2)cc(N)n1
InChIInChI=1S/C28H42N6OS/c1-20(2)36(35)33-9-7-22(8-10-33)24-6-5-23-15-21(3)34(19-25(23)16-24)28-18-26(17-27(29)30-28)32-13-11-31(4)12-14-32/h5-6,16-18,20-22H,7-15,19H2,1-4H3,(H2,29,30)
InChIKeyIBDBJKZEVXNMNA-UHFFFAOYSA-N
XLogP3.62
TPSA68.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.75
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine (CID 91119381) is 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine is CC1Cc2ccc(C3CCN(S(=O)C(C)C)CC3)cc2CN1c1cc(N2CCN(C)CC2)cc(N)n1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine?
The InChIKey is IBDBJKZEVXNMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6OS/c1-20(2)36(35)33-9-7-22(8-10-33)24-6-5-23-15-21(3)34(19-25(23)16-24)28-18-26(17-27(29)30-28)32-13-11-31(4)12-14-32/h5-6,16-18,20-22H,7-15,19H2,1-4H3,(H2,29,30).
What are the key properties of 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine?
4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine has a molecular weight of 510.75 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-6-[3-methyl-7-(1-propan-2-ylsulfinylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridin-2-amine is sourced from PubChem (CID 91119381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).