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

C22H28N8O2S — CID 155524238

IUPACN-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C22H28N8O2S/c1-14(31)28(2)16-3-4-29(12-16)13-17-9-18-19(33-17)21(30-5-7-32-8-6-30)27-20(26-18)15-10-24-22(23)25-11-15/h9-11,16H,3-8,12-13H2,1-2H3,(H2,23,24,25)/t16-/m0/s1
InChIKeyLFYHKOFPAUGDBK-INIZCTEOSA-N
MW468.59 g/mol
LogP1.62
Rot. Bonds5

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

N-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 155524238) has the molecular formula C22H28N8O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is N-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID155524238
Molecular FormulaC22H28N8O2S
Molecular Weight468.59 g/mol
Exact Mass468.21
IUPAC NameN-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C22H28N8O2S/c1-14(31)28(2)16-3-4-29(12-16)13-17-9-18-19(33-17)21(30-5-7-32-8-6-30)27-20(26-18)15-10-24-22(23)25-11-15/h9-11,16H,3-8,12-13H2,1-2H3,(H2,23,24,25)/t16-/m0/s1
InChIKeyLFYHKOFPAUGDBK-INIZCTEOSA-N
XLogP1.62
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide (CID 155524238) is N-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)[C@H]1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1.
What is the InChIKey of N-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is LFYHKOFPAUGDBK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N8O2S/c1-14(31)28(2)16-3-4-29(12-16)13-17-9-18-19(33-17)21(30-5-7-32-8-6-30)27-20(26-18)15-10-24-22(23)25-11-15/h9-11,16H,3-8,12-13H2,1-2H3,(H2,23,24,25)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 468.59 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 155524238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).