[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

C54H78N12O10 — CID 157115415

IUPAC[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
SMILESCCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.CCNc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H42N6O4.C26H36N6O6/c1-7-29-23-19-30-26(33(8-2)9-3)32-24(23)31-22(25(35)38-28(4,5)6)18-20-12-14-21(15-13-20)37-27(36)34-16-10-11-17-34;1-6-30(7-2)24-27-17-21(32(35)36)22(29-24)28-20(23(33)38-26(3,4)5)16-18-10-12-19(13-11-18)37-25(34)31-14-8-9-15-31/h12-15,19,22,29H,7-11,16-18H2,1-6H3,(H,30,31,32);10-13,17,20H,6-9,14-16H2,1-5H3,(H,27,28,29)/t22-;20-/m00/s1
InChIKeyAHILGEQBTGMQAV-RMFCRPEKSA-N
MW1055.29 g/mol
LogP8.90
Rot. Bonds21

About [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

[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 (PubChem CID 157115415) has the molecular formula C54H78N12O10 and a molecular weight of 1055.29 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157115415
Molecular FormulaC54H78N12O10
Molecular Weight1055.29 g/mol
Exact Mass1054.60
IUPAC Name[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
SMILESCCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.CCNc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H42N6O4.C26H36N6O6/c1-7-29-23-19-30-26(33(8-2)9-3)32-24(23)31-22(25(35)38-28(4,5)6)18-20-12-14-21(15-13-20)37-27(36)34-16-10-11-17-34;1-6-30(7-2)24-27-17-21(32(35)36)22(29-24)28-20(23(33)38-26(3,4)5)16-18-10-12-19(13-11-18)37-25(34)31-14-8-9-15-31/h12-15,19,22,29H,7-11,16-18H2,1-6H3,(H,30,31,32);10-13,17,20H,6-9,14-16H2,1-5H3,(H,27,28,29)/t22-;20-/m00/s1
InChIKeyAHILGEQBTGMQAV-RMFCRPEKSA-N
XLogP8.90
TPSA248.95 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.29
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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-(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
[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-[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-[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
2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22238232
(2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16678740
[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
[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
[4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
CID 143435989
(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
(2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16678942

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.CCNc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [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?
The InChIKey is AHILGEQBTGMQAV-RMFCRPEKSA-N. The full InChI is InChI=1S/C28H42N6O4.C26H36N6O6/c1-7-29-23-19-30-26(33(8-2)9-3)32-24(23)31-22(25(35)38-28(4,5)6)18-20-12-14-21(15-13-20)37-27(36)34-16-10-11-17-34;1-6-30(7-2)24-27-17-21(32(35)36)22(29-24)28-20(23(33)38-26(3,4)5)16-18-10-12-19(13-11-18)37-25(34)31-14-8-9-15-31/h12-15,19,22,29H,7-11,16-18H2,1-6H3,(H,30,31,32);10-13,17,20H,6-9,14-16H2,1-5H3,(H,27,28,29)/t22-;20-/m00/s1.
What are the key properties of [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?
[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 has a molecular weight of 1055.29 g/mol, XLogP of 8.90, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157115415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).