N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide

C20H26N8O3S2 — CID 155532820

IUPACN-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C20H26N8O3S2/c1-33(29,30)26-14-2-3-27(11-14)12-15-8-16-17(32-15)19(28-4-6-31-7-5-28)25-18(24-16)13-9-22-20(21)23-10-13/h8-10,14,26H,2-7,11-12H2,1H3,(H2,21,22,23)
InChIKeyHJYSQORNBGTBRJ-UHFFFAOYSA-N
MW490.62 g/mol
LogP0.69
Rot. Bonds6

About N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide

N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 155532820) has the molecular formula C20H26N8O3S2 and a molecular weight of 490.62 g/mol. Its IUPAC name is N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID155532820
Molecular FormulaC20H26N8O3S2
Molecular Weight490.62 g/mol
Exact Mass490.16
IUPAC NameN-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C20H26N8O3S2/c1-33(29,30)26-14-2-3-27(11-14)12-15-8-16-17(32-15)19(28-4-6-31-7-5-28)25-18(24-16)13-9-22-20(21)23-10-13/h8-10,14,26H,2-7,11-12H2,1H3,(H2,21,22,23)
InChIKeyHJYSQORNBGTBRJ-UHFFFAOYSA-N
XLogP0.69
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide (CID 155532820) is N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1.
What is the InChIKey of N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is HJYSQORNBGTBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O3S2/c1-33(29,30)26-14-2-3-27(11-14)12-15-8-16-17(32-15)19(28-4-6-31-7-5-28)25-18(24-16)13-9-22-20(21)23-10-13/h8-10,14,26H,2-7,11-12H2,1H3,(H2,21,22,23).
What are the key properties of N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 490.62 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 155532820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).