(2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide

C18H24F3N7O2S — CID 59777494

IUPAC(2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide
SMILESCCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)nc(N[C@@H](CN)C(N)=O)nc2s1
InChIInChI=1S/C18H24F3N7O2S/c1-2-10-7-11-15(25-17(26-16(11)31-10)24-12(9-22)14(23)30)28-5-3-27(4-6-28)13(29)8-18(19,20)21/h7,12H,2-6,8-9,22H2,1H3,(H2,23,30)(H,24,25,26)/t12-/m0/s1
InChIKeyRTWQPDFVEBWTOM-LBPRGKRZSA-N
MW459.50 g/mol
LogP1.08
Rot. Bonds7

About (2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide

(2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide (PubChem CID 59777494) has the molecular formula C18H24F3N7O2S and a molecular weight of 459.50 g/mol. Its IUPAC name is (2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide
PubChem CID59777494
Molecular FormulaC18H24F3N7O2S
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide
SMILESCCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)nc(N[C@@H](CN)C(N)=O)nc2s1
InChIInChI=1S/C18H24F3N7O2S/c1-2-10-7-11-15(25-17(26-16(11)31-10)24-12(9-22)14(23)30)28-5-3-27(4-6-28)13(29)8-18(19,20)21/h7,12H,2-6,8-9,22H2,1H3,(H2,23,30)(H,24,25,26)/t12-/m0/s1
InChIKeyRTWQPDFVEBWTOM-LBPRGKRZSA-N
XLogP1.08
TPSA130.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide?
The IUPAC name of (2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide (CID 59777494) is (2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide.
What is the SMILES notation for (2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide?
The canonical SMILES for (2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide is CCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)nc(N[C@@H](CN)C(N)=O)nc2s1.
What is the InChIKey of (2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide?
The InChIKey is RTWQPDFVEBWTOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24F3N7O2S/c1-2-10-7-11-15(25-17(26-16(11)31-10)24-12(9-22)14(23)30)28-5-3-27(4-6-28)13(29)8-18(19,20)21/h7,12H,2-6,8-9,22H2,1H3,(H2,23,30)(H,24,25,26)/t12-/m0/s1.
What are the key properties of (2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide?
(2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide has a molecular weight of 459.50 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide is sourced from PubChem (CID 59777494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).