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

C22H29N7O3S2 — CID 121396033

IUPAC5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
SMILESCc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12
InChIInChI=1S/C22H29N7O3S2/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)
InChIKeyAMGBXXUJMHVBSM-UHFFFAOYSA-N
MW503.65 g/mol
LogP1.56
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

5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (PubChem CID 121396033) has the molecular formula C22H29N7O3S2 and a molecular weight of 503.65 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.

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
PubChem CID121396033
Molecular FormulaC22H29N7O3S2
Molecular Weight503.65 g/mol
Exact Mass503.18
IUPAC Name5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
SMILESCc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12
InChIInChI=1S/C22H29N7O3S2/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)
InChIKeyAMGBXXUJMHVBSM-UHFFFAOYSA-N
XLogP1.56
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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?
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 (CID 121396033) is 5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.
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?
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 is Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12.
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?
The InChIKey is AMGBXXUJMHVBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S2/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).
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?
5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine has a molecular weight of 503.65 g/mol, XLogP of 1.56, 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 is sourced from PubChem (CID 121396033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).