[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

C33H44N6O6S — CID 89145625

IUPAC[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
SMILESCCN(CC)c1ncc(NS(=O)(=O)c2ccc(C)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C33H44N6O6S/c1-7-38(8-2)31-34-22-28(37-46(42,43)26-17-11-23(3)12-18-26)29(36-31)35-27(30(40)45-33(4,5)6)21-24-13-15-25(16-14-24)44-32(41)39-19-9-10-20-39/h11-18,22,27,37H,7-10,19-21H2,1-6H3,(H,34,35,36)/t27-/m0/s1
InChIKeyKTCPPEGOXPKBRS-MHZLTWQESA-N
MW652.82 g/mol
LogP5.39
Rot. Bonds12

About [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

[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 (PubChem CID 89145625) has the molecular formula C33H44N6O6S and a molecular weight of 652.82 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89145625
Molecular FormulaC33H44N6O6S
Molecular Weight652.82 g/mol
Exact Mass652.30
IUPAC Name[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
SMILESCCN(CC)c1ncc(NS(=O)(=O)c2ccc(C)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C33H44N6O6S/c1-7-38(8-2)31-34-22-28(37-46(42,43)26-17-11-23(3)12-18-26)29(36-31)35-27(30(40)45-33(4,5)6)21-24-13-15-25(16-14-24)44-32(41)39-19-9-10-20-39/h11-18,22,27,37H,7-10,19-21H2,1-6H3,(H,34,35,36)/t27-/m0/s1
InChIKeyKTCPPEGOXPKBRS-MHZLTWQESA-N
XLogP5.39
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(CC)c1ncc(NS(=O)(=O)c2ccc(C)cc2)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-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is KTCPPEGOXPKBRS-MHZLTWQESA-N. The full InChI is InChI=1S/C33H44N6O6S/c1-7-38(8-2)31-34-22-28(37-46(42,43)26-17-11-23(3)12-18-26)29(36-31)35-27(30(40)45-33(4,5)6)21-24-13-15-25(16-14-24)44-32(41)39-19-9-10-20-39/h11-18,22,27,37H,7-10,19-21H2,1-6H3,(H,34,35,36)/t27-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 652.82 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89145625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).