N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C21H21N5O3 — CID 153314025

IUPACN-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC#Cc1cnc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)C=C)cc3)C2)nc1OC
InChIInChI=1S/C21H21N5O3/c1-4-14-12-22-21(25-19(14)29-3)24-17-10-11-26(13-17)20(28)15-6-8-16(9-7-15)23-18(27)5-2/h1,5-9,12,17H,2,10-11,13H2,3H3,(H,23,27)(H,22,24,25)/t17-/m1/s1
InChIKeyZGFQKAOOQNDMTN-QGZVFWFLSA-N
MW391.43 g/mol
LogP1.92
Rot. Bonds6

About N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 153314025) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID153314025
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC#Cc1cnc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)C=C)cc3)C2)nc1OC
InChIInChI=1S/C21H21N5O3/c1-4-14-12-22-21(25-19(14)29-3)24-17-10-11-26(13-17)20(28)15-6-8-16(9-7-15)23-18(27)5-2/h1,5-9,12,17H,2,10-11,13H2,3H3,(H,23,27)(H,22,24,25)/t17-/m1/s1
InChIKeyZGFQKAOOQNDMTN-QGZVFWFLSA-N
XLogP1.92
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 153314025) is N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C#Cc1cnc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)C=C)cc3)C2)nc1OC.
What is the InChIKey of N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is ZGFQKAOOQNDMTN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-4-14-12-22-21(25-19(14)29-3)24-17-10-11-26(13-17)20(28)15-6-8-16(9-7-15)23-18(27)5-2/h1,5-9,12,17H,2,10-11,13H2,3H3,(H,23,27)(H,22,24,25)/t17-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 391.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 153314025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).