N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H29ClN6O2 — CID 146516005

IUPACN-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CCCN(C(O)C(C)C)C2)ncc1Cl
InChIInChI=1S/C22H29ClN6O2/c1-4-19(30)26-17-9-5-6-10-18(17)27-20-16(23)12-24-22(28-20)25-15-8-7-11-29(13-15)21(31)14(2)3/h4-6,9-10,12,14-15,21,31H,1,7-8,11,13H2,2-3H3,(H,26,30)(H2,24,25,27,28)/t15-,21?/m0/s1
InChIKeyODWWNQMVTZYCIK-ZDGMYTEDSA-N
MW444.97 g/mol
LogP3.85
Rot. Bonds8

About N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 146516005) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID146516005
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC NameN-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CCCN(C(O)C(C)C)C2)ncc1Cl
InChIInChI=1S/C22H29ClN6O2/c1-4-19(30)26-17-9-5-6-10-18(17)27-20-16(23)12-24-22(28-20)25-15-8-7-11-29(13-15)21(31)14(2)3/h4-6,9-10,12,14-15,21,31H,1,7-8,11,13H2,2-3H3,(H,26,30)(H2,24,25,27,28)/t15-,21?/m0/s1
InChIKeyODWWNQMVTZYCIK-ZDGMYTEDSA-N
XLogP3.85
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331211
N-[2-[[5-chloro-2-[(1-formylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331002
N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 118966095
N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 154402660
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684
N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129129610
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxyethoxy)cyclohexane-1-carboxamide
CID 90331572
N-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 118966091
N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118638698
3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331578
N-[5-methyl-2-[[2-[[(3S)-1-propanoylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 78319997
[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-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 146516005) is N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CCCN(C(O)C(C)C)C2)ncc1Cl.
What is the InChIKey of N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is ODWWNQMVTZYCIK-ZDGMYTEDSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-4-19(30)26-17-9-5-6-10-18(17)27-20-16(23)12-24-22(28-20)25-15-8-7-11-29(13-15)21(31)14(2)3/h4-6,9-10,12,14-15,21,31H,1,7-8,11,13H2,2-3H3,(H,26,30)(H2,24,25,27,28)/t15-,21?/m0/s1.
What are the key properties of N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 444.97 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146516005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).