[4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

C67H87ClN12O9 — CID 159741315

IUPAC[4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
SMILESCCN(CC)c1ncc(N(Cc2ccccc2)C(=O)Cl)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(NCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C34H43ClN6O5.C33H44N6O4/c1-6-39(7-2)32-36-22-28(41(31(35)43)23-25-13-9-8-10-14-25)29(38-32)37-27(30(42)46-34(3,4)5)21-24-15-17-26(18-16-24)45-33(44)40-19-11-12-20-40;1-6-38(7-2)31-35-23-28(34-22-25-13-9-8-10-14-25)29(37-31)36-27(30(40)43-33(3,4)5)21-24-15-17-26(18-16-24)42-32(41)39-19-11-12-20-39/h8-10,13-18,22,27H,6-7,11-12,19-21,23H2,1-5H3,(H,36,37,38);8-10,13-18,23,27,34H,6-7,11-12,19-22H2,1-5H3,(H,35,36,37)/t2*27-/m00/s1
InChIKeyNCMMKKBAOYSTJJ-UONUEFEKSA-N
MW1239.96 g/mol
LogP12.54
Rot. Bonds24

About [4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

[4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 159741315) has the molecular formula C67H87ClN12O9 and a molecular weight of 1239.96 g/mol. Its IUPAC name is [4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
PubChem CID159741315
Molecular FormulaC67H87ClN12O9
Molecular Weight1239.96 g/mol
Exact Mass1238.64
IUPAC Name[4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
SMILESCCN(CC)c1ncc(N(Cc2ccccc2)C(=O)Cl)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(NCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C34H43ClN6O5.C33H44N6O4/c1-6-39(7-2)32-36-22-28(41(31(35)43)23-25-13-9-8-10-14-25)29(38-32)37-27(30(42)46-34(3,4)5)21-24-15-17-26(18-16-24)45-33(44)40-19-11-12-20-40;1-6-38(7-2)31-35-23-28(34-22-25-13-9-8-10-14-25)29(37-31)36-27(30(40)43-33(3,4)5)21-24-15-17-26(18-16-24)42-32(41)39-19-11-12-20-39/h8-10,13-18,22,27H,6-7,11-12,19-21,23H2,1-5H3,(H,36,37,38);8-10,13-18,23,27,34H,6-7,11-12,19-22H2,1-5H3,(H,35,36,37)/t2*27-/m00/s1
InChIKeyNCMMKKBAOYSTJJ-UONUEFEKSA-N
XLogP12.54
TPSA226.12 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.96
LogP ≤ 512.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate with MolForge

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Related Compounds

[4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
CID 70313321
[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
[4-[(2S)-2-[[2-(diethylamino)-5-(ethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
CID 157115415
[4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
CID 163653215
[4-[(2S)-2-[[2-(diethylamino)-5-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
CID 89145625
[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
(2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16679041
(2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16678740
(2S)-2-[[2-(diethylamino)-5-[furan-2-carbonyl(prop-2-ynyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16679231
(2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16678435
[4-[(2S)-2-[[5-[acetyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] morpholine-4-carboxylate;(2S)-2-[[5-[acetyl(propan-2-yl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 158256608
(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16679141

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (CID 159741315) is [4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)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-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is CCN(CC)c1ncc(N(Cc2ccccc2)C(=O)Cl)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(NCc2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of [4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is NCMMKKBAOYSTJJ-UONUEFEKSA-N. The full InChI is InChI=1S/C34H43ClN6O5.C33H44N6O4/c1-6-39(7-2)32-36-22-28(41(31(35)43)23-25-13-9-8-10-14-25)29(38-32)37-27(30(42)46-34(3,4)5)21-24-15-17-26(18-16-24)45-33(44)40-19-11-12-20-40;1-6-38(7-2)31-35-23-28(34-22-25-13-9-8-10-14-25)29(37-31)36-27(30(40)43-33(3,4)5)21-24-15-17-26(18-16-24)42-32(41)39-19-11-12-20-39/h8-10,13-18,22,27H,6-7,11-12,19-21,23H2,1-5H3,(H,36,37,38);8-10,13-18,23,27,34H,6-7,11-12,19-22H2,1-5H3,(H,35,36,37)/t2*27-/m00/s1.
What are the key properties of [4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
[4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 1239.96 g/mol, XLogP of 12.54, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[5-(benzylamino)-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[5-[benzyl(carbonochloridoyl)amino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 159741315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).