N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide

C20H20ClN5O3 — CID 153314142

IUPACN-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(OC)n3)C2)cc1
InChIInChI=1S/C20H20ClN5O3/c1-3-4-17(27)23-14-7-5-13(6-8-14)19(28)26-10-9-15(12-26)24-20-22-11-16(21)18(25-20)29-2/h5-8,11,15H,9-10,12H2,1-2H3,(H,23,27)(H,22,24,25)
InChIKeyDBOQSJQOTFDSAG-UHFFFAOYSA-N
MW413.87 g/mol
LogP2.43
Rot. Bonds5

About N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide

N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide (PubChem CID 153314142) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide
PubChem CID153314142
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC NameN-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(OC)n3)C2)cc1
InChIInChI=1S/C20H20ClN5O3/c1-3-4-17(27)23-14-7-5-13(6-8-14)19(28)26-10-9-15(12-26)24-20-22-11-16(21)18(25-20)29-2/h5-8,11,15H,9-10,12H2,1-2H3,(H,23,27)(H,22,24,25)
InChIKeyDBOQSJQOTFDSAG-UHFFFAOYSA-N
XLogP2.43
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide
CID 147668383
(5-amino-2-pyridinyl)-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
CID 147235702
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314025
(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide
CID 147169460
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
CID 153314165
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
[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[5-(methylamino)-2-pyridinyl]methanone;2,2,2-trifluoroacetic acid
CID 175763507
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-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide
CID 155764953
(E)-N-[6-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide
CID 175112365
(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175107921

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide?
The IUPAC name of N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide (CID 153314142) is N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide.
What is the SMILES notation for N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide?
The canonical SMILES for N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide is CC#CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(OC)n3)C2)cc1.
What is the InChIKey of N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide?
The InChIKey is DBOQSJQOTFDSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-3-4-17(27)23-14-7-5-13(6-8-14)19(28)26-10-9-15(12-26)24-20-22-11-16(21)18(25-20)29-2/h5-8,11,15H,9-10,12H2,1-2H3,(H,23,27)(H,22,24,25).
What are the key properties of N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide?
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide has a molecular weight of 413.87 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide is sourced from PubChem (CID 153314142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).