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

C60H80F6N12O10 — CID 159167556

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

[4-[(2S)-2-[[2-(diethylamino)-5-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane (PubChem CID 159167556) has the molecular formula C60H80F6N12O10 and a molecular weight of 1243.36 g/mol. Its IUPAC name is [4-[(2S)-2-[[2-(diethylamino)-5-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[2-(diethylamino)-5-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane
• PubChem CID: 159167556
• Molecular Formula: C60H80F6N12O10
• Molecular Weight: 1243.36 g/mol
• Exact Mass: 1242.60
• IUPAC Name: [4-[(2S)-2-[[2-(diethylamino)-5-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane
• SMILES: C.C#CCN(C(=O)C(F)(F)F)c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)OC(C)(C)C.CCN(CC)c1ncc(NC(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C31H39F3N6O5.C28H37F3N6O5.CH4/c1-7-16-40(27(42)31(32,33)34)24-20-35-28(38(8-2)9-3)37-25(24)36-23(26(41)45-30(4,5)6)19-21-12-14-22(15-13-21)44-29(43)39-17-10-11-18-39;1-6-36(7-2)25-32-17-21(34-24(39)28(29,30)31)22(35-25)33-20(23(38)42-27(3,4)5)16-18-10-12-19(13-11-18)41-26(40)37-14-8-9-15-37;/h1,12-15,20,23H,8-11,16-19H2,2-6H3,(H,35,36,37);10-13,17,20H,6-9,14-16H2,1-5H3,(H,34,39)(H,32,33,35);1H4/t23-;20-;/m00./s1
• InChIKey: KLGOWVHLQAHSOG-ZWEOUNPOSA-N
• XLogP: 10.23
• TPSA: 243.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.36
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[2-(diethylamino)-5-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane?

The IUPAC name of [4-[(2S)-2-[[2-(diethylamino)-5-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane (CID 159167556) is [4-[(2S)-2-[[2-(diethylamino)-5-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane.

What is the SMILES notation for [4-[(2S)-2-[[2-(diethylamino)-5-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane?

The canonical SMILES for [4-[(2S)-2-[[2-(diethylamino)-5-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane is C.C#CCN(C(=O)C(F)(F)F)c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)OC(C)(C)C.CCN(CC)c1ncc(NC(=O)C(F)(F)F)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-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane?

The InChIKey is KLGOWVHLQAHSOG-ZWEOUNPOSA-N. The full InChI is InChI=1S/C31H39F3N6O5.C28H37F3N6O5.CH4/c1-7-16-40(27(42)31(32,33)34)24-20-35-28(38(8-2)9-3)37-25(24)36-23(26(41)45-30(4,5)6)19-21-12-14-22(15-13-21)44-29(43)39-17-10-11-18-39;1-6-36(7-2)25-32-17-21(34-24(39)28(29,30)31)22(35-25)33-20(23(38)42-27(3,4)5)16-18-10-12-19(13-11-18)41-26(40)37-14-8-9-15-37;/h1,12-15,20,23H,8-11,16-19H2,2-6H3,(H,35,36,37);10-13,17,20H,6-9,14-16H2,1-5H3,(H,34,39)(H,32,33,35);1H4/t23-;20-;/m00./s1.

What are the key properties of [4-[(2S)-2-[[2-(diethylamino)-5-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane?

[4-[(2S)-2-[[2-(diethylamino)-5-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane has a molecular weight of 1243.36 g/mol, XLogP of 10.23, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[2-(diethylamino)-5-[prop-2-ynyl-(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-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;methane is sourced from PubChem (CID 159167556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).