[4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine

C70H111ClN14O11 — CID 158159582

IUPAC[4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine
SMILESC.C.C1CCNC1.C1CCOC1.CCN(CC)c1ncc(N(C(=O)Cl)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(N(C(=O)N2CCCC2)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C30H43ClN6O5.C30H43N7O5.C4H9N.C4H8O.2CH4/c1-8-35(9-2)28-32-19-24(37(20(3)4)27(31)39)25(34-28)33-23(26(38)42-30(5,6)7)18-21-12-14-22(15-13-21)41-29(40)36-16-10-11-17-36;1-5-34(6-2)28-31-20-25(37(21(3)4)29(40)35-15-7-8-16-35)26(33-28)32-24(27(38)39)19-22-11-13-23(14-12-22)42-30(41)36-17-9-10-18-36;2*1-2-4-5-3-1;;/h12-15,19-20,23H,8-11,16-18H2,1-7H3,(H,32,33,34);11-14,20-21,24H,5-10,15-19H2,1-4H3,(H,38,39)(H,31,32,33);5H,1-4H2;1-4H2;2*1H4/t23-;24-;;;;/m00..../s1
InChIKeyFWCKJADOYHAFPX-WNEYYLJLSA-N
MW1360.20 g/mol
LogP12.75
Rot. Bonds22

About [4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine

[4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine (PubChem CID 158159582) has the molecular formula C70H111ClN14O11 and a molecular weight of 1360.20 g/mol. Its IUPAC name is [4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine.

Molecular Properties

Compound Name[4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine
PubChem CID158159582
Molecular FormulaC70H111ClN14O11
Molecular Weight1360.20 g/mol
Exact Mass1358.82
IUPAC Name[4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine
SMILESC.C.C1CCNC1.C1CCOC1.CCN(CC)c1ncc(N(C(=O)Cl)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(N(C(=O)N2CCCC2)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C30H43ClN6O5.C30H43N7O5.C4H9N.C4H8O.2CH4/c1-8-35(9-2)28-32-19-24(37(20(3)4)27(31)39)25(34-28)33-23(26(38)42-30(5,6)7)18-21-12-14-22(15-13-21)41-29(40)36-16-10-11-17-36;1-5-34(6-2)28-31-20-25(37(21(3)4)29(40)35-15-7-8-16-35)26(33-28)32-24(27(38)39)19-22-11-13-23(14-12-22)42-30(41)36-17-9-10-18-36;2*1-2-4-5-3-1;;/h12-15,19-20,23H,8-11,16-18H2,1-7H3,(H,32,33,34);11-14,20-21,24H,5-10,15-19H2,1-4H3,(H,38,39)(H,31,32,33);5H,1-4H2;1-4H2;2*1H4/t23-;24-;;;;/m00..../s1
InChIKeyFWCKJADOYHAFPX-WNEYYLJLSA-N
XLogP12.75
TPSA269.90 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.20
LogP ≤ 512.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine?
The IUPAC name of [4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine (CID 158159582) is [4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine.
What is the SMILES notation for [4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine?
The canonical SMILES for [4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine is C.C.C1CCNC1.C1CCOC1.CCN(CC)c1ncc(N(C(=O)Cl)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(N(C(=O)N2CCCC2)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.
What is the InChIKey of [4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine?
The InChIKey is FWCKJADOYHAFPX-WNEYYLJLSA-N. The full InChI is InChI=1S/C30H43ClN6O5.C30H43N7O5.C4H9N.C4H8O.2CH4/c1-8-35(9-2)28-32-19-24(37(20(3)4)27(31)39)25(34-28)33-23(26(38)42-30(5,6)7)18-21-12-14-22(15-13-21)41-29(40)36-16-10-11-17-36;1-5-34(6-2)28-31-20-25(37(21(3)4)29(40)35-15-7-8-16-35)26(33-28)32-24(27(38)39)19-22-11-13-23(14-12-22)42-30(41)36-17-9-10-18-36;2*1-2-4-5-3-1;;/h12-15,19-20,23H,8-11,16-18H2,1-7H3,(H,32,33,34);11-14,20-21,24H,5-10,15-19H2,1-4H3,(H,38,39)(H,31,32,33);5H,1-4H2;1-4H2;2*1H4/t23-;24-;;;;/m00..../s1.
What are the key properties of [4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine?
[4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine has a molecular weight of 1360.20 g/mol, XLogP of 12.75, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[5-[carbonochloridoyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;(2S)-2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid;methane;oxolane;pyrrolidine is sourced from PubChem (CID 158159582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).