N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C22H31ClN6O — CID 118475753

IUPACN-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(NCCCCN(CC)CC)ncc2Cl)c1
InChIInChI=1S/C22H31ClN6O/c1-4-20(30)27-18-11-9-10-17(14-18)15-25-21-19(23)16-26-22(28-21)24-12-7-8-13-29(5-2)6-3/h4,9-11,14,16H,1,5-8,12-13,15H2,2-3H3,(H,27,30)(H2,24,25,26,28)
InChIKeyNZGJREKJSINXBY-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.40
Rot. Bonds13

About N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475753) has the molecular formula C22H31ClN6O and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475753
Molecular FormulaC22H31ClN6O
Molecular Weight430.98 g/mol
Exact Mass430.22
IUPAC NameN-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(NCCCCN(CC)CC)ncc2Cl)c1
InChIInChI=1S/C22H31ClN6O/c1-4-20(30)27-18-11-9-10-17(14-18)15-25-21-19(23)16-26-22(28-21)24-12-7-8-13-29(5-2)6-3/h4,9-11,14,16H,1,5-8,12-13,15H2,2-3H3,(H,27,30)(H2,24,25,26,28)
InChIKeyNZGJREKJSINXBY-UHFFFAOYSA-N
XLogP4.40
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184730
N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123805449
N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123483383
ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide
CID 144952657
N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952668
1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 153010518
N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123821150
N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine
CID 58829176
1-(3-chlorophenyl)-3-[4-(diethylamino)butyl]urea
CID 110446856
5-chloro-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565369
4-N-[(3-chlorophenyl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80833018
[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470478

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475753) is N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(NCCCCN(CC)CC)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is NZGJREKJSINXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6O/c1-4-20(30)27-18-11-9-10-17(14-18)15-25-21-19(23)16-26-22(28-21)24-12-7-8-13-29(5-2)6-3/h4,9-11,14,16H,1,5-8,12-13,15H2,2-3H3,(H,27,30)(H2,24,25,26,28).
What are the key properties of N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 430.98 g/mol, XLogP of 4.40, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).