N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide

C21H24ClN5O4 — CID 155764953

IUPACN-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(OC)n3)C2)cc1OC
InChIInChI=1S/C21H24ClN5O4/c1-4-18(28)25-16-8-7-13(10-17(16)30-2)20(29)27-9-5-6-14(12-27)24-21-23-11-15(22)19(26-21)31-3/h4,7-8,10-11,14H,1,5-6,9,12H2,2-3H3,(H,25,28)(H,23,24,26)
InChIKeyMORSTVCPIVRETA-UHFFFAOYSA-N
MW445.91 g/mol
LogP2.99
Rot. Bonds7

About N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide

N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide (PubChem CID 155764953) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide
PubChem CID155764953
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC NameN-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(OC)n3)C2)cc1OC
InChIInChI=1S/C21H24ClN5O4/c1-4-18(28)25-16-8-7-13(10-17(16)30-2)20(29)27-9-5-6-14(12-27)24-21-23-11-15(22)19(26-21)31-3/h4,7-8,10-11,14H,1,5-6,9,12H2,2-3H3,(H,25,28)(H,23,24,26)
InChIKeyMORSTVCPIVRETA-UHFFFAOYSA-N
XLogP2.99
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
1-[7-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
CID 151897254
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide
CID 175109645
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide
CID 153314142
N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314025
(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide
CID 147668383
N-[4-[(3R)-3-[(6-fluoroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide
CID 150887829
(5-amino-2-pyridinyl)-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
CID 147235702
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide
CID 147169460
N-[5-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-pyridinyl]-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enamide
CID 156755904
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 86729636

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide (CID 155764953) is N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(OC)n3)C2)cc1OC.
What is the InChIKey of N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide?
The InChIKey is MORSTVCPIVRETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c1-4-18(28)25-16-8-7-13(10-17(16)30-2)20(29)27-9-5-6-14(12-27)24-21-23-11-15(22)19(26-21)31-3/h4,7-8,10-11,14H,1,5-6,9,12H2,2-3H3,(H,25,28)(H,23,24,26).
What are the key properties of N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide?
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide has a molecular weight of 445.91 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155764953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).