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

C21H27N7O2S2 — CID 139397145

IUPAC5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
SMILESCS(=O)N1CCN(Cc2cc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C21H27N7O2S2/c1-32(29)28-4-2-26(3-5-28)14-17-10-15-11-18(16-12-23-21(22)24-13-16)25-20(19(15)31-17)27-6-8-30-9-7-27/h10-13H,2-9,14H2,1H3,(H2,22,23,24)
InChIKeyBZQIJYUEGARFHD-UHFFFAOYSA-N
MW473.63 g/mol
LogP1.58
Rot. Bonds5

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

5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (PubChem CID 139397145) has the molecular formula C21H27N7O2S2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
PubChem CID139397145
Molecular FormulaC21H27N7O2S2
Molecular Weight473.63 g/mol
Exact Mass473.17
IUPAC Name5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
SMILESCS(=O)N1CCN(Cc2cc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C21H27N7O2S2/c1-32(29)28-4-2-26(3-5-28)14-17-10-15-11-18(16-12-23-21(22)24-13-16)25-20(19(15)31-17)27-6-8-30-9-7-27/h10-13H,2-9,14H2,1H3,(H2,22,23,24)
InChIKeyBZQIJYUEGARFHD-UHFFFAOYSA-N
XLogP1.58
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (CID 139397145) is 5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine is CS(=O)N1CCN(Cc2cc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
The InChIKey is BZQIJYUEGARFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S2/c1-32(29)28-4-2-26(3-5-28)14-17-10-15-11-18(16-12-23-21(22)24-13-16)25-20(19(15)31-17)27-6-8-30-9-7-27/h10-13H,2-9,14H2,1H3,(H2,22,23,24).
What are the key properties of 5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine has a molecular weight of 473.63 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methylsulfinylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 139397145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).