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

C21H22FN5O3 — CID 147067420

IUPACN-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(F)c(OC4CC4)n3)C2)cc1
InChIInChI=1S/C21H22FN5O3/c1-2-18(28)24-14-5-3-13(4-6-14)20(29)27-10-9-15(12-27)25-21-23-11-17(22)19(26-21)30-16-7-8-16/h2-6,11,15-16H,1,7-10,12H2,(H,24,28)(H,23,25,26)/t15-/m1/s1
InChIKeyBEJOEUYZEIRAQE-OAHLLOKOSA-N
MW411.44 g/mol
LogP2.61
Rot. Bonds7

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

N-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 147067420) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID147067420
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC NameN-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(F)c(OC4CC4)n3)C2)cc1
InChIInChI=1S/C21H22FN5O3/c1-2-18(28)24-14-5-3-13(4-6-14)20(29)27-10-9-15(12-27)25-21-23-11-17(22)19(26-21)30-16-7-8-16/h2-6,11,15-16H,1,7-10,12H2,(H,24,28)(H,23,25,26)/t15-/m1/s1
InChIKeyBEJOEUYZEIRAQE-OAHLLOKOSA-N
XLogP2.61
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 147067420) is N-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(F)c(OC4CC4)n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is BEJOEUYZEIRAQE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-2-18(28)24-14-5-3-13(4-6-14)20(29)27-10-9-15(12-27)25-21-23-11-17(22)19(26-21)30-16-7-8-16/h2-6,11,15-16H,1,7-10,12H2,(H,24,28)(H,23,25,26)/t15-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 411.44 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 147067420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).