1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone

C25H31F3N8O3S — CID 118350254

IUPAC1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESCN(Cc1csc2c(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)nc12)CN1CCN(C(=O)CO)CC1
InChIInChI=1S/C25H31F3N8O3S/c1-33(15-34-2-4-35(5-3-34)20(38)13-37)12-16-14-40-23-21(16)31-24(36-6-8-39-9-7-36)32-22(23)17-11-30-19(29)10-18(17)25(26,27)28/h10-11,14,37H,2-9,12-13,15H2,1H3,(H2,29,30)
InChIKeyUNSUNOPQGFRYHQ-UHFFFAOYSA-N
MW580.64 g/mol
LogP1.72
Rot. Bonds7

About 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 118350254) has the molecular formula C25H31F3N8O3S and a molecular weight of 580.64 g/mol. Its IUPAC name is 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID118350254
Molecular FormulaC25H31F3N8O3S
Molecular Weight580.64 g/mol
Exact Mass580.22
IUPAC Name1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESCN(Cc1csc2c(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)nc12)CN1CCN(C(=O)CO)CC1
InChIInChI=1S/C25H31F3N8O3S/c1-33(15-34-2-4-35(5-3-34)20(38)13-37)12-16-14-40-23-21(16)31-24(36-6-8-39-9-7-36)32-22(23)17-11-30-19(29)10-18(17)25(26,27)28/h10-11,14,37H,2-9,12-13,15H2,1H3,(H2,29,30)
InChIKeyUNSUNOPQGFRYHQ-UHFFFAOYSA-N
XLogP1.72
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone (CID 118350254) is 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone is CN(Cc1csc2c(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)nc12)CN1CCN(C(=O)CO)CC1.
What is the InChIKey of 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is UNSUNOPQGFRYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N8O3S/c1-33(15-34-2-4-35(5-3-34)20(38)13-37)12-16-14-40-23-21(16)31-24(36-6-8-39-9-7-36)32-22(23)17-11-30-19(29)10-18(17)25(26,27)28/h10-11,14,37H,2-9,12-13,15H2,1H3,(H2,29,30).
What are the key properties of 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 580.64 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 118350254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).