4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine

C21H27N7O3S2 — CID 24948355

IUPAC4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccnc(N)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C21H27N7O3S2/c1-33(29,30)28-6-4-26(5-7-28)14-16-13-17-19(32-16)21(27-8-10-31-11-9-27)25-20(24-17)15-2-3-23-18(22)12-15/h2-3,12-13H,4-11,14H2,1H3,(H2,22,23)
InChIKeyKPKGXPGKYSNSLV-UHFFFAOYSA-N
MW489.63 g/mol
LogP1.25
Rot. Bonds5

About 4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine

4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine (PubChem CID 24948355) has the molecular formula C21H27N7O3S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is 4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
PubChem CID24948355
Molecular FormulaC21H27N7O3S2
Molecular Weight489.63 g/mol
Exact Mass489.16
IUPAC Name4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccnc(N)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C21H27N7O3S2/c1-33(29,30)28-6-4-26(5-7-28)14-16-13-17-19(32-16)21(27-8-10-31-11-9-27)25-20(24-17)15-2-3-23-18(22)12-15/h2-3,12-13H,4-11,14H2,1H3,(H2,22,23)
InChIKeyKPKGXPGKYSNSLV-UHFFFAOYSA-N
XLogP1.25
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine?
The IUPAC name of 4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine (CID 24948355) is 4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccnc(N)c4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine?
The InChIKey is KPKGXPGKYSNSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S2/c1-33(29,30)28-6-4-26(5-7-28)14-16-13-17-19(32-16)21(27-8-10-31-11-9-27)25-20(24-17)15-2-3-23-18(22)12-15/h2-3,12-13H,4-11,14H2,1H3,(H2,22,23).
What are the key properties of 4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine?
4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine has a molecular weight of 489.63 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 24948355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).