[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

C58H84N12O12 — CID 158256608

IUPAC[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
SMILESCCN(CC)c1ncc(N(C(C)=O)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCOCC3)cc2)C(=O)O)n1.CCN(CC)c1ncc(N(C(C)=O)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCOCC3)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C31H46N6O6.C27H38N6O6/c1-9-35(10-2)29-32-20-26(37(21(3)4)22(5)38)27(34-29)33-25(28(39)43-31(6,7)8)19-23-11-13-24(14-12-23)42-30(40)36-15-17-41-18-16-36;1-6-31(7-2)26-28-17-23(33(18(3)4)19(5)34)24(30-26)29-22(25(35)36)16-20-8-10-21(11-9-20)39-27(37)32-12-14-38-15-13-32/h11-14,20-21,25H,9-10,15-19H2,1-8H3,(H,32,33,34);8-11,17-18,22H,6-7,12-16H2,1-5H3,(H,35,36)(H,28,29,30)/t25-;22-/m00/s1
InChIKeyGHIZRYICYOAZJD-JGZJHSASSA-N
MW1141.38 g/mol
LogP7.30
Rot. Bonds22

About [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

[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 (PubChem CID 158256608) has the molecular formula C58H84N12O12 and a molecular weight of 1141.38 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158256608
Molecular FormulaC58H84N12O12
Molecular Weight1141.38 g/mol
Exact Mass1140.63
IUPAC Name[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
SMILESCCN(CC)c1ncc(N(C(C)=O)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCOCC3)cc2)C(=O)O)n1.CCN(CC)c1ncc(N(C(C)=O)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCOCC3)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C31H46N6O6.C27H38N6O6/c1-9-35(10-2)29-32-20-26(37(21(3)4)22(5)38)27(34-29)33-25(28(39)43-31(6,7)8)19-23-11-13-24(14-12-23)42-30(40)36-15-17-41-18-16-36;1-6-31(7-2)26-28-17-23(33(18(3)4)19(5)34)24(30-26)29-22(25(35)36)16-20-8-10-21(11-9-20)39-27(37)32-12-14-38-15-13-32/h11-14,20-21,25H,9-10,15-19H2,1-8H3,(H,32,33,34);8-11,17-18,22H,6-7,12-16H2,1-5H3,(H,35,36)(H,28,29,30)/t25-;22-/m00/s1
InChIKeyGHIZRYICYOAZJD-JGZJHSASSA-N
XLogP7.30
TPSA263.86 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.38
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(CC)c1ncc(N(C(C)=O)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCOCC3)cc2)C(=O)O)n1.CCN(CC)c1ncc(N(C(C)=O)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCOCC3)cc2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of [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?
The InChIKey is GHIZRYICYOAZJD-JGZJHSASSA-N. The full InChI is InChI=1S/C31H46N6O6.C27H38N6O6/c1-9-35(10-2)29-32-20-26(37(21(3)4)22(5)38)27(34-29)33-25(28(39)43-31(6,7)8)19-23-11-13-24(14-12-23)42-30(40)36-15-17-41-18-16-36;1-6-31(7-2)26-28-17-23(33(18(3)4)19(5)34)24(30-26)29-22(25(35)36)16-20-8-10-21(11-9-20)39-27(37)32-12-14-38-15-13-32/h11-14,20-21,25H,9-10,15-19H2,1-8H3,(H,32,33,34);8-11,17-18,22H,6-7,12-16H2,1-5H3,(H,35,36)(H,28,29,30)/t25-;22-/m00/s1.
What are the key properties of [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?
[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 has a molecular weight of 1141.38 g/mol, XLogP of 7.30, 22 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158256608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).