N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide

C22H22ClN5O2 — CID 118967160

IUPACN-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccccc1Nc1nc(Nc2cc(CO)ccc2C)ncc1Cl
InChIInChI=1S/C22H22ClN5O2/c1-13(2)21(30)26-18-7-5-4-6-17(18)25-20-16(23)11-24-22(28-20)27-19-10-15(12-29)9-8-14(19)3/h4-11,29H,1,12H2,2-3H3,(H,26,30)(H2,24,25,27,28)
InChIKeyABNUQJLHMHWIEQ-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.93
Rot. Bonds7

About N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide

N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide (PubChem CID 118967160) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide
PubChem CID118967160
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC NameN-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccccc1Nc1nc(Nc2cc(CO)ccc2C)ncc1Cl
InChIInChI=1S/C22H22ClN5O2/c1-13(2)21(30)26-18-7-5-4-6-17(18)25-20-16(23)11-24-22(28-20)27-19-10-15(12-29)9-8-14(19)3/h4-11,29H,1,12H2,2-3H3,(H,26,30)(H2,24,25,27,28)
InChIKeyABNUQJLHMHWIEQ-UHFFFAOYSA-N
XLogP4.93
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide with MolForge

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Related Compounds

2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide
CID 51347224
[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470478
5-chloro-4-N-(2-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 155665811
1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone
CID 143694729
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-methyloxirane-2-carboxamide;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-methylprop-2-enamide
CID 158362113
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547374
[4-[[5-chloro-4-[2-(dimethylaminosulfanyl)anilino]pyrimidin-2-yl]amino]phenyl]methanol
CID 170011866
(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 121371244
4-methyl-3-[[5-methyl-4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 90337576
6-(2,6-dichlorophenyl)-2-[5-(hydroxymethyl)-2-methylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 25054207
4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
CID 143694634

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide (CID 118967160) is N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccccc1Nc1nc(Nc2cc(CO)ccc2C)ncc1Cl.
What is the InChIKey of N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide?
The InChIKey is ABNUQJLHMHWIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-13(2)21(30)26-18-7-5-4-6-17(18)25-20-16(23)11-24-22(28-20)27-19-10-15(12-29)9-8-14(19)3/h4-11,29H,1,12H2,2-3H3,(H,26,30)(H2,24,25,27,28).
What are the key properties of N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide?
N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide has a molecular weight of 423.90 g/mol, XLogP of 4.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 118967160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).