[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

C31H43F3N6O5 — CID 59337673

IUPAC[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
SMILESCCN(CC)c1ncc(N(C(=O)C(F)(F)F)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C31H43F3N6O5/c1-8-38(9-2)28-35-19-24(40(20(3)4)27(42)31(32,33)34)25(37-28)36-23(26(41)45-30(5,6)7)18-21-12-14-22(15-13-21)44-29(43)39-16-10-11-17-39/h12-15,19-20,23H,8-11,16-18H2,1-7H3,(H,35,36,37)/t23-/m0/s1
InChIKeyIFPKKJJJEFVPOA-QHCPKHFHSA-N
MW636.72 g/mol
LogP5.59
Rot. Bonds11

About [4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 59337673) has the molecular formula C31H43F3N6O5 and a molecular weight of 636.72 g/mol. Its IUPAC name is [4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
PubChem CID59337673
Molecular FormulaC31H43F3N6O5
Molecular Weight636.72 g/mol
Exact Mass636.32
IUPAC Name[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
SMILESCCN(CC)c1ncc(N(C(=O)C(F)(F)F)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C31H43F3N6O5/c1-8-38(9-2)28-35-19-24(40(20(3)4)27(42)31(32,33)34)25(37-28)36-23(26(41)45-30(5,6)7)18-21-12-14-22(15-13-21)44-29(43)39-16-10-11-17-39/h12-15,19-20,23H,8-11,16-18H2,1-7H3,(H,35,36,37)/t23-/m0/s1
InChIKeyIFPKKJJJEFVPOA-QHCPKHFHSA-N
XLogP5.59
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (CID 59337673) is [4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is CCN(CC)c1ncc(N(C(=O)C(F)(F)F)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of [4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is IFPKKJJJEFVPOA-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H43F3N6O5/c1-8-38(9-2)28-35-19-24(40(20(3)4)27(42)31(32,33)34)25(37-28)36-23(26(41)45-30(5,6)7)18-21-12-14-22(15-13-21)44-29(43)39-16-10-11-17-39/h12-15,19-20,23H,8-11,16-18H2,1-7H3,(H,35,36,37)/t23-/m0/s1.
What are the key properties of [4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 636.72 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 59337673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).