3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

C21H22N4O3 — CID 25207518

IUPAC3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(N3CCOCC3)c2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C21H22N4O3/c1-14(15-5-3-2-4-6-15)23-18-19(21(27)20(18)26)24-16-7-8-22-17(13-16)25-9-11-28-12-10-25/h2-8,13-14,23H,9-12H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyXPEOERXLLIODOB-CQSZACIVSA-N
MW378.43 g/mol
LogP2.43
Rot. Bonds6

About 3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 25207518) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID25207518
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(N3CCOCC3)c2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C21H22N4O3/c1-14(15-5-3-2-4-6-15)23-18-19(21(27)20(18)26)24-16-7-8-22-17(13-16)25-9-11-28-12-10-25/h2-8,13-14,23H,9-12H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyXPEOERXLLIODOB-CQSZACIVSA-N
XLogP2.43
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-Pyridinecarboxamide, 2-(4-morpholinyl)-N-phenyl-
CID 714698
4-(Benzylamino)-2-(4-morpholinophenylamino)pyrimidine-5-carboxamide
CID 9801356
3-[3-[(4-Fluorophenyl)methyl-pyridin-2-ylamino]propylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 20207368
4-[(2-Aminobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 23071571
3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 24864678
1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea
CID 44412815
3-{[(1R)-1-Phenylethyl]amino}-4-{[2-(pyrimidin-4-ylamino)pyridin-4-yl]amino}cyclobut-3-ene-1,2-dione
CID 44574422
1-Ethyl-3-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
CID 49764911
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 53380858
2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 56679796
3-(Tert-butylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 71450503
3-(Tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 71452347

Frequently Asked Questions

What is the IUPAC name of 3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 25207518) is 3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(N3CCOCC3)c2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is XPEOERXLLIODOB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14(15-5-3-2-4-6-15)23-18-19(21(27)20(18)26)24-16-7-8-22-17(13-16)25-9-11-28-12-10-25/h2-8,13-14,23H,9-12H2,1H3,(H,22,24)/t14-/m1/s1.
What are the key properties of 3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 378.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25207518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).