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

C21H28N8O3S2 — CID 155546999

IUPACN-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIInChI=1S/C21H28N8O3S2/c1-27(34(2,30)31)15-3-4-28(12-15)13-16-9-17-18(33-16)20(29-5-7-32-8-6-29)26-19(25-17)14-10-23-21(22)24-11-14/h9-11,15H,3-8,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyALFGGTAMJAANKH-UHFFFAOYSA-N
MW504.64 g/mol
LogP1.03
Rot. Bonds6

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

N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide (PubChem CID 155546999) has the molecular formula C21H28N8O3S2 and a molecular weight of 504.64 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]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
PubChem CID155546999
Molecular FormulaC21H28N8O3S2
Molecular Weight504.64 g/mol
Exact Mass504.17
IUPAC NameN-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIInChI=1S/C21H28N8O3S2/c1-27(34(2,30)31)15-3-4-28(12-15)13-16-9-17-18(33-16)20(29-5-7-32-8-6-29)26-19(25-17)14-10-23-21(22)24-11-14/h9-11,15H,3-8,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyALFGGTAMJAANKH-UHFFFAOYSA-N
XLogP1.03
TPSA130.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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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]-N-methylmethanesulfonamide?
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]-N-methylmethanesulfonamide (CID 155546999) is N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide.
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]-N-methylmethanesulfonamide?
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]-N-methylmethanesulfonamide is CN(C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O.
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]-N-methylmethanesulfonamide?
The InChIKey is ALFGGTAMJAANKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3S2/c1-27(34(2,30)31)15-3-4-28(12-15)13-16-9-17-18(33-16)20(29-5-7-32-8-6-29)26-19(25-17)14-10-23-21(22)24-11-14/h9-11,15H,3-8,12-13H2,1-2H3,(H2,22,23,24).
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]-N-methylmethanesulfonamide?
N-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide has a molecular weight of 504.64 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 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]-N-methylmethanesulfonamide is sourced from PubChem (CID 155546999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).