ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine

C28H50N6O2 — CID 143341665

IUPACethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine
SMILESCC.CCCCC[C@H]1CCCC/C1=N\Nc1cc(N2CCCCC2)nc(OCCN2CCOCC2)n1
InChIInChI=1S/C26H44N6O2.C2H6/c1-2-3-5-10-22-11-6-7-12-23(22)29-30-24-21-25(32-13-8-4-9-14-32)28-26(27-24)34-20-17-31-15-18-33-19-16-31;1-2/h21-22H,2-20H2,1H3,(H,27,28,30);1-2H3/b29-23+;/t22-;/m0./s1
InChIKeyWNZMELLINPWFCM-JZLDXZRGSA-N
MW502.75 g/mol
LogP5.74
Rot. Bonds11

About ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine

ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine (PubChem CID 143341665) has the molecular formula C28H50N6O2 and a molecular weight of 502.75 g/mol. Its IUPAC name is ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound Nameethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine
PubChem CID143341665
Molecular FormulaC28H50N6O2
Molecular Weight502.75 g/mol
Exact Mass502.40
IUPAC Nameethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine
SMILESCC.CCCCC[C@H]1CCCC/C1=N\Nc1cc(N2CCCCC2)nc(OCCN2CCOCC2)n1
InChIInChI=1S/C26H44N6O2.C2H6/c1-2-3-5-10-22-11-6-7-12-23(22)29-30-24-21-25(32-13-8-4-9-14-32)28-26(27-24)34-20-17-31-15-18-33-19-16-31;1-2/h21-22H,2-20H2,1H3,(H,27,28,30);1-2H3/b29-23+;/t22-;/m0./s1
InChIKeyWNZMELLINPWFCM-JZLDXZRGSA-N
XLogP5.74
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(6-methyl-2,3-dihydrochromen-4-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-6-piperidin-1-ylpyrimidin-4-amine
CID 143450308
N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
CID 76663245
N-[(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
CID 73203161
(3E)-3-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-1-benzofuran-6-ol
CID 135401554
(5E)-5-[[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-1-ol
CID 58085757
N-[(E)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino]-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
CID 58085758
6-N-[(E)-(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine;ethane
CID 143340754
(5E)-5-[[6-(dipropylamino)-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-ol
CID 136638391
2-butoxy-N-[(3,4-dichlorophenyl)methyl]-6-morpholin-4-ylpyrimidin-4-amine
CID 68856599
ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 143333478
ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 143333391
[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]methanamine
CID 58531807

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine?
The IUPAC name of ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine (CID 143341665) is ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine?
The canonical SMILES for ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine is CC.CCCCC[C@H]1CCCC/C1=N\Nc1cc(N2CCCCC2)nc(OCCN2CCOCC2)n1.
What is the InChIKey of ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine?
The InChIKey is WNZMELLINPWFCM-JZLDXZRGSA-N. The full InChI is InChI=1S/C26H44N6O2.C2H6/c1-2-3-5-10-22-11-6-7-12-23(22)29-30-24-21-25(32-13-8-4-9-14-32)28-26(27-24)34-20-17-31-15-18-33-19-16-31;1-2/h21-22H,2-20H2,1H3,(H,27,28,30);1-2H3/b29-23+;/t22-;/m0./s1.
What are the key properties of ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine?
ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine has a molecular weight of 502.75 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-morpholin-4-ylethoxy)-N-[(E)-[(2S)-2-pentylcyclohexylidene]amino]-6-piperidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 143341665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).