5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine

C23H29N7O3S2 — CID 118012120

IUPAC5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2csc3c(-c4ccc(N)nc4)nc(N4C5CCC4COC5)nc23)CC1
InChIInChI=1S/C23H29N7O3S2/c1-35(31,32)29-8-6-28(7-9-29)11-16-14-34-22-20(15-2-5-19(24)25-10-15)26-23(27-21(16)22)30-17-3-4-18(30)13-33-12-17/h2,5,10,14,17-18H,3-4,6-9,11-13H2,1H3,(H2,24,25)
InChIKeyYNOJIBKJJGKUCX-UHFFFAOYSA-N
MW515.67 g/mol
LogP1.78
Rot. Bonds5

About 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine

5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine (PubChem CID 118012120) has the molecular formula C23H29N7O3S2 and a molecular weight of 515.67 g/mol. Its IUPAC name is 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine
PubChem CID118012120
Molecular FormulaC23H29N7O3S2
Molecular Weight515.67 g/mol
Exact Mass515.18
IUPAC Name5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2csc3c(-c4ccc(N)nc4)nc(N4C5CCC4COC5)nc23)CC1
InChIInChI=1S/C23H29N7O3S2/c1-35(31,32)29-8-6-28(7-9-29)11-16-14-34-22-20(15-2-5-19(24)25-10-15)26-23(27-21(16)22)30-17-3-4-18(30)13-33-12-17/h2,5,10,14,17-18H,3-4,6-9,11-13H2,1H3,(H2,24,25)
InChIKeyYNOJIBKJJGKUCX-UHFFFAOYSA-N
XLogP1.78
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine (CID 118012120) is 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine is CS(=O)(=O)N1CCN(Cc2csc3c(-c4ccc(N)nc4)nc(N4C5CCC4COC5)nc23)CC1.
What is the InChIKey of 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is YNOJIBKJJGKUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3S2/c1-35(31,32)29-8-6-28(7-9-29)11-16-14-34-22-20(15-2-5-19(24)25-10-15)26-23(27-21(16)22)30-17-3-4-18(30)13-33-12-17/h2,5,10,14,17-18H,3-4,6-9,11-13H2,1H3,(H2,24,25).
What are the key properties of 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine?
5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 515.67 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)thieno[3,2-d]pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 118012120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).