4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile

C22H32N6O2 — CID 166928421

IUPAC4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile
SMILESCC/C(C)=C/C=C(\N)Nc1nc(N2CCOCC2C)cc(C2(C#N)CCOCC2)n1
InChIInChI=1S/C22H32N6O2/c1-4-16(2)5-6-19(24)26-21-25-18(22(15-23)7-10-29-11-8-22)13-20(27-21)28-9-12-30-14-17(28)3/h5-6,13,17H,4,7-12,14,24H2,1-3H3,(H,25,26,27)/b16-5+,19-6+
InChIKeyOUQJGWRZLCEZRB-KBWHWTGVSA-N
MW412.54 g/mol
LogP2.84
Rot. Bonds6

About 4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile

4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile (PubChem CID 166928421) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile
PubChem CID166928421
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile
SMILESCC/C(C)=C/C=C(\N)Nc1nc(N2CCOCC2C)cc(C2(C#N)CCOCC2)n1
InChIInChI=1S/C22H32N6O2/c1-4-16(2)5-6-19(24)26-21-25-18(22(15-23)7-10-29-11-8-22)13-20(27-21)28-9-12-30-14-17(28)3/h5-6,13,17H,4,7-12,14,24H2,1-3H3,(H,25,26,27)/b16-5+,19-6+
InChIKeyOUQJGWRZLCEZRB-KBWHWTGVSA-N
XLogP2.84
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile
CID 169061211
[6-(3-methylmorpholin-4-yl)-2-propylpyrimidin-4-yl]hydrazine
CID 80947151
4-(4-chloro-6-methyl-2-pyridinyl)-3-methylmorpholine
CID 166928502
(Z)-3-amino-N'-[4-(3-cyanopyrrolidin-3-yl)-3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]prop-2-enimidamide
CID 166527558
3-[6-[(3R)-3-methylmorpholin-4-yl]-1H-pyrazolo[5,4-b]pyridin-4-yl]pyrrolidine-3-carbonitrile
CID 167213113
4-[5-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxane-4-carbonitrile
CID 167020344
tert-butyl 5-[[4-(1-cyanocyclopropyl)-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]amino]-3-methylpyrazole-1-carboxylate
CID 166927989
1-[2-[(3R)-3-methylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]cyclohexane-1-carbonitrile
CID 169304962
1-[2-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclopentane-1-carbonitrile
CID 166927935
4-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-amine
CID 170305517
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
CID 174603748

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile?
The IUPAC name of 4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile (CID 166928421) is 4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile?
The canonical SMILES for 4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile is CC/C(C)=C/C=C(\N)Nc1nc(N2CCOCC2C)cc(C2(C#N)CCOCC2)n1.
What is the InChIKey of 4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile?
The InChIKey is OUQJGWRZLCEZRB-KBWHWTGVSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-4-16(2)5-6-19(24)26-21-25-18(22(15-23)7-10-29-11-8-22)13-20(27-21)28-9-12-30-14-17(28)3/h5-6,13,17H,4,7-12,14,24H2,1-3H3,(H,25,26,27)/b16-5+,19-6+.
What are the key properties of 4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile?
4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile has a molecular weight of 412.54 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile is sourced from PubChem (CID 166928421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).