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

C22H26ClN5O3 — CID 118966095

IUPACN-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Cc1nc(N[C@H]2CCCN(C(=O)[C@H](C)O)C2)ncc1Cl
InChIInChI=1S/C22H26ClN5O3/c1-3-20(30)26-18-9-5-4-7-15(18)11-19-17(23)12-24-22(27-19)25-16-8-6-10-28(13-16)21(31)14(2)29/h3-5,7,9,12,14,16,29H,1,6,8,10-11,13H2,2H3,(H,26,30)(H,24,25,27)/t14-,16-/m0/s1
InChIKeySUSUGJFEVPXKGY-HOCLYGCPSA-N
MW443.94 g/mol
LogP2.63
Rot. Bonds7

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

N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (PubChem CID 118966095) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
PubChem CID118966095
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC NameN-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Cc1nc(N[C@H]2CCCN(C(=O)[C@H](C)O)C2)ncc1Cl
InChIInChI=1S/C22H26ClN5O3/c1-3-20(30)26-18-9-5-4-7-15(18)11-19-17(23)12-24-22(27-19)25-16-8-6-10-28(13-16)21(31)14(2)29/h3-5,7,9,12,14,16,29H,1,6,8,10-11,13H2,2H3,(H,26,30)(H,24,25,27)/t14-,16-/m0/s1
InChIKeySUSUGJFEVPXKGY-HOCLYGCPSA-N
XLogP2.63
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 118966091
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
N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331211
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide
CID 155764953
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684
N-[2-[[5-chloro-2-[(1-formylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331002
(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one
CID 117073226
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
N-[2-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide
CID 166420866
N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 154402660
N-[5-methyl-2-[[2-[[(3S)-1-propanoylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 78319997

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (CID 118966095) is N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Cc1nc(N[C@H]2CCCN(C(=O)[C@H](C)O)C2)ncc1Cl.
What is the InChIKey of N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is SUSUGJFEVPXKGY-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-3-20(30)26-18-9-5-4-7-15(18)11-19-17(23)12-24-22(27-19)25-16-8-6-10-28(13-16)21(31)14(2)29/h3-5,7,9,12,14,16,29H,1,6,8,10-11,13H2,2H3,(H,26,30)(H,24,25,27)/t14-,16-/m0/s1.
What are the key properties of N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 443.94 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[[(3S)-1-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118966095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).