cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine

C39H46FN7O2S — CID 145287718

IUPACcyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine
SMILESC1CCCCC1.CNC1CC1.CNc1nc(Nc2ccc(C#Cc3cc(C=O)ccn3)cc2)ncc1-c1ccc(SN2CCOCC2)cc1F
InChIInChI=1S/C29H25FN6O2S.C6H12.C4H9N/c1-31-28-26(25-9-8-24(17-27(25)30)39-36-12-14-38-15-13-36)18-33-29(35-28)34-22-5-2-20(3-6-22)4-7-23-16-21(19-37)10-11-32-23;1-2-4-6-5-3-1;1-5-4-2-3-4/h2-3,5-6,8-11,16-19H,12-15H2,1H3,(H2,31,33,34,35);1-6H2;4-5H,2-3H2,1H3
InChIKeyGTUCPURNNKEABD-UHFFFAOYSA-N
MW695.91 g/mol
LogP7.72
Rot. Bonds8

About cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine

cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine (PubChem CID 145287718) has the molecular formula C39H46FN7O2S and a molecular weight of 695.91 g/mol. Its IUPAC name is cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine.

Molecular Properties

Compound Namecyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine
PubChem CID145287718
Molecular FormulaC39H46FN7O2S
Molecular Weight695.91 g/mol
Exact Mass695.34
IUPAC Namecyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine
SMILESC1CCCCC1.CNC1CC1.CNc1nc(Nc2ccc(C#Cc3cc(C=O)ccn3)cc2)ncc1-c1ccc(SN2CCOCC2)cc1F
InChIInChI=1S/C29H25FN6O2S.C6H12.C4H9N/c1-31-28-26(25-9-8-24(17-27(25)30)39-36-12-14-38-15-13-36)18-33-29(35-28)34-22-5-2-20(3-6-22)4-7-23-16-21(19-37)10-11-32-23;1-2-4-6-5-3-1;1-5-4-2-3-4/h2-3,5-6,8-11,16-19H,12-15H2,1H3,(H2,31,33,34,35);1-6H2;4-5H,2-3H2,1H3
InChIKeyGTUCPURNNKEABD-UHFFFAOYSA-N
XLogP7.72
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine with MolForge

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Related Compounds

2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde
CID 145287898
2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane
CID 145287713
4-[[4-[[2-(cyclopropylamino)oxycyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde;N,1-dimethylpiperidin-4-amine
CID 143578266
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
2-cyclohexyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-pyridin-2-ylpyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone
CID 146692444
N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide
CID 140928123
2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane
CID 145287666
3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde
CID 87314057
5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 165385739
4-[[2-[4-[2-[4-(1H-pyrazol-5-yl)-2-pyridinyl]ethynyl]anilino]-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol
CID 140928182
4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde
CID 87670630
2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone
CID 158027369

Frequently Asked Questions

What is the IUPAC name of cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine?
The IUPAC name of cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine (CID 145287718) is cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine.
What is the SMILES notation for cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine?
The canonical SMILES for cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine is C1CCCCC1.CNC1CC1.CNc1nc(Nc2ccc(C#Cc3cc(C=O)ccn3)cc2)ncc1-c1ccc(SN2CCOCC2)cc1F.
What is the InChIKey of cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine?
The InChIKey is GTUCPURNNKEABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O2S.C6H12.C4H9N/c1-31-28-26(25-9-8-24(17-27(25)30)39-36-12-14-38-15-13-36)18-33-29(35-28)34-22-5-2-20(3-6-22)4-7-23-16-21(19-37)10-11-32-23;1-2-4-6-5-3-1;1-5-4-2-3-4/h2-3,5-6,8-11,16-19H,12-15H2,1H3,(H2,31,33,34,35);1-6H2;4-5H,2-3H2,1H3.
What are the key properties of cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine?
cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine has a molecular weight of 695.91 g/mol, XLogP of 7.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;2-[2-[4-[[5-(2-fluoro-4-morpholin-4-ylsulfanylphenyl)-4-(methylamino)pyrimidin-2-yl]amino]phenyl]ethynyl]pyridine-4-carbaldehyde;N-methylcyclopropanamine is sourced from PubChem (CID 145287718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).