N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide

C18H16ClN5O2 — CID 153314165

IUPACN-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)cn3)C2)cc1
InChIInChI=1S/C18H16ClN5O2/c1-2-16(25)22-14-5-3-12(4-6-14)17(26)24-8-7-15(11-24)23-18-20-9-13(19)10-21-18/h1,3-6,9-10,15H,7-8,11H2,(H,22,25)(H,20,21,23)
InChIKeyZNUDXFAPXOUJIE-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.03
Rot. Bonds4

About N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide

N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide (PubChem CID 153314165) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
PubChem CID153314165
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC NameN-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)cn3)C2)cc1
InChIInChI=1S/C18H16ClN5O2/c1-2-16(25)22-14-5-3-12(4-6-14)17(26)24-8-7-15(11-24)23-18-20-9-13(19)10-21-18/h1,3-6,9-10,15H,7-8,11H2,(H,22,25)(H,20,21,23)
InChIKeyZNUDXFAPXOUJIE-UHFFFAOYSA-N
XLogP2.03
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide
CID 153314230
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide
CID 153314142
[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-(2,3-dihydro-1H-indol-6-yl)methanone
CID 153162079
N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide
CID 162690060
N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314025
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide
CID 147668383
1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 75379024
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-2-(oxolan-3-yloxy)phenyl]prop-2-enamide
CID 175109645
1-[4-[(5-chloropyridine-2-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 120528053
[(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 167941064

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide?
The IUPAC name of N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide (CID 153314165) is N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide.
What is the SMILES notation for N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide?
The canonical SMILES for N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide is C#CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)cn3)C2)cc1.
What is the InChIKey of N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide?
The InChIKey is ZNUDXFAPXOUJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-2-16(25)22-14-5-3-12(4-6-14)17(26)24-8-7-15(11-24)23-18-20-9-13(19)10-21-18/h1,3-6,9-10,15H,7-8,11H2,(H,22,25)(H,20,21,23).
What are the key properties of N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide?
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide has a molecular weight of 369.81 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide is sourced from PubChem (CID 153314165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).