5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

C25H28N8O3S2 — CID 58233915

IUPAC5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)cc3n2)cn1
InChIInChI=1S/C25H28N8O3S2/c26-25-27-15-18(16-28-25)23-29-21-14-19(37-22(21)24(30-23)32-10-12-36-13-11-32)17-31-6-8-33(9-7-31)38(34,35)20-4-2-1-3-5-20/h1-5,14-16H,6-13,17H2,(H2,26,27,28)
InChIKeyKMIUWCIFVPEEGN-UHFFFAOYSA-N
MW552.69 g/mol
LogP2.07
Rot. Bonds6

About 5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 58233915) has the molecular formula C25H28N8O3S2 and a molecular weight of 552.69 g/mol. Its IUPAC name is 5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
PubChem CID58233915
Molecular FormulaC25H28N8O3S2
Molecular Weight552.69 g/mol
Exact Mass552.17
IUPAC Name5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)cc3n2)cn1
InChIInChI=1S/C25H28N8O3S2/c26-25-27-15-18(16-28-25)23-29-21-14-19(37-22(21)24(30-23)32-10-12-36-13-11-32)17-31-6-8-33(9-7-31)38(34,35)20-4-2-1-3-5-20/h1-5,14-16H,6-13,17H2,(H2,26,27,28)
InChIKeyKMIUWCIFVPEEGN-UHFFFAOYSA-N
XLogP2.07
TPSA130.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 46180604
5-[4-morpholin-4-yl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 58234082
5-[4-morpholin-4-yl-6-(thiomorpholin-4-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 66934113
1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylpiperidin-4-ol
CID 24946704
4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
CID 46180663
(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 58233954
6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 118234761
3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one
CID 58491757
(E)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
CID 58441452
N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethanesulfonamide
CID 59829265
2-[4-[[2-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
CID 59605344
5-[6-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 24948546

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 58233915) is 5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)cc3n2)cn1.
What is the InChIKey of 5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
The InChIKey is KMIUWCIFVPEEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3S2/c26-25-27-15-18(16-28-25)23-29-21-14-19(37-22(21)24(30-23)32-10-12-36-13-11-32)17-31-6-8-33(9-7-31)38(34,35)20-4-2-1-3-5-20/h1-5,14-16H,6-13,17H2,(H2,26,27,28).
What are the key properties of 5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 552.69 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 58233915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).