5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride

C22H31Cl2N7O3S2 — CID 121396032

IUPAC5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride
SMILESCc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12.Cl.Cl
InChIInChI=1S/C22H29N7O3S2.2ClH/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-32-10-8-28)20(17)33-19(15)14-27-3-5-29(6-4-27)34(2,30)31;;/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25);2*1H
InChIKeyITHJFJINQOWZGL-UHFFFAOYSA-N
MW576.58 g/mol
LogP2.40
Rot. Bonds5

About 5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride

5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride (PubChem CID 121396032) has the molecular formula C22H31Cl2N7O3S2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride
PubChem CID121396032
Molecular FormulaC22H31Cl2N7O3S2
Molecular Weight576.58 g/mol
Exact Mass575.13
IUPAC Name5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride
SMILESCc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12.Cl.Cl
InChIInChI=1S/C22H29N7O3S2.2ClH/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-32-10-8-28)20(17)33-19(15)14-27-3-5-29(6-4-27)34(2,30)31;;/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25);2*1H
InChIKeyITHJFJINQOWZGL-UHFFFAOYSA-N
XLogP2.40
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride?
The IUPAC name of 5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride (CID 121396032) is 5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for 5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride?
The canonical SMILES for 5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride is Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12.Cl.Cl.
What is the InChIKey of 5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride?
The InChIKey is ITHJFJINQOWZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S2.2ClH/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-32-10-8-28)20(17)33-19(15)14-27-3-5-29(6-4-27)34(2,30)31;;/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25);2*1H.
What are the key properties of 5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride?
5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride has a molecular weight of 576.58 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 121396032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).