[3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

C27H38F3N9O4 — CID 155757245

IUPAC[3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
SMILESC=C(OC(=O)C(F)(F)F)C(=O)N1CCC[C@H](Nc2nc(Nc3cnn(CCN(CC)CC)c3)ncc2N2CCOCC2)C1
InChIInChI=1S/C27H38F3N9O4/c1-4-36(5-2)9-10-39-18-21(15-32-39)34-26-31-16-22(37-11-13-42-14-12-37)23(35-26)33-20-7-6-8-38(17-20)24(40)19(3)43-25(41)27(28,29)30/h15-16,18,20H,3-14,17H2,1-2H3,(H2,31,33,34,35)/t20-/m0/s1
InChIKeyIJYIBMSBSWFNDE-FQEVSTJZSA-N
MW609.65 g/mol
LogP2.62
Rot. Bonds12

About [3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

[3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 155757245) has the molecular formula C27H38F3N9O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is [3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
PubChem CID155757245
Molecular FormulaC27H38F3N9O4
Molecular Weight609.65 g/mol
Exact Mass609.30
IUPAC Name[3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
SMILESC=C(OC(=O)C(F)(F)F)C(=O)N1CCC[C@H](Nc2nc(Nc3cnn(CCN(CC)CC)c3)ncc2N2CCOCC2)C1
InChIInChI=1S/C27H38F3N9O4/c1-4-36(5-2)9-10-39-18-21(15-32-39)34-26-31-16-22(37-11-13-42-14-12-37)23(35-26)33-20-7-6-8-38(17-20)24(40)19(3)43-25(41)27(28,29)30/h15-16,18,20H,3-14,17H2,1-2H3,(H2,31,33,34,35)/t20-/m0/s1
InChIKeyIJYIBMSBSWFNDE-FQEVSTJZSA-N
XLogP2.62
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (CID 155757245) is [3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is C=C(OC(=O)C(F)(F)F)C(=O)N1CCC[C@H](Nc2nc(Nc3cnn(CCN(CC)CC)c3)ncc2N2CCOCC2)C1.
What is the InChIKey of [3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is IJYIBMSBSWFNDE-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H38F3N9O4/c1-4-36(5-2)9-10-39-18-21(15-32-39)34-26-31-16-22(37-11-13-42-14-12-37)23(35-26)33-20-7-6-8-38(17-20)24(40)19(3)43-25(41)27(28,29)30/h15-16,18,20H,3-14,17H2,1-2H3,(H2,31,33,34,35)/t20-/m0/s1.
What are the key properties of [3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?
[3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 609.65 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3-[[2-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155757245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).