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

C23H26ClN5O2 — CID 118966091

IUPACN-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Cc1nc(N[C@H]2CCCN(C(=O)C3CC3)C2)ncc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-2-21(30)27-19-8-4-3-6-16(19)12-20-18(24)13-25-23(28-20)26-17-7-5-11-29(14-17)22(31)15-9-10-15/h2-4,6,8,13,15,17H,1,5,7,9-12,14H2,(H,27,30)(H,25,26,28)/t17-/m0/s1
InChIKeyREBYTEZLFNIABB-KRWDZBQOSA-N
MW439.95 g/mol
LogP3.66
Rot. Bonds7

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

N-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (PubChem CID 118966091) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
PubChem CID118966091
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC NameN-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Cc1nc(N[C@H]2CCCN(C(=O)C3CC3)C2)ncc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-2-21(30)27-19-8-4-3-6-16(19)12-20-18(24)13-25-23(28-20)26-17-7-5-11-29(14-17)22(31)15-9-10-15/h2-4,6,8,13,15,17H,1,5,7,9-12,14H2,(H,27,30)(H,25,26,28)/t17-/m0/s1
InChIKeyREBYTEZLFNIABB-KRWDZBQOSA-N
XLogP3.66
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 118966095
N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331211
N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420879
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
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide
CID 155764953
N-[2-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide
CID 166420866
N-[2-[[5-chloro-2-[(1-formylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331002
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-[5-methyl-2-[[2-[[(3S)-1-propanoylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 78319997
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxyethoxy)cyclohexane-1-carboxamide
CID 90331572

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (CID 118966091) is N-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)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-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Cc1nc(N[C@H]2CCCN(C(=O)C3CC3)C2)ncc1Cl.
What is the InChIKey of N-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is REBYTEZLFNIABB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-2-21(30)27-19-8-4-3-6-16(19)12-20-18(24)13-25-23(28-20)26-17-7-5-11-29(14-17)22(31)15-9-10-15/h2-4,6,8,13,15,17H,1,5,7,9-12,14H2,(H,27,30)(H,25,26,28)/t17-/m0/s1.
What are the key properties of N-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
N-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 439.95 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118966091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).