propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate

C20H21FN6O4 — CID 118875171

IUPACpropan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate
SMILESCC(C)OC(=O)Nc1cnc2nc(-c3cc(NC(=O)N4CC(O)C4)ccc3F)cn2c1
InChIInChI=1S/C20H21FN6O4/c1-11(2)31-20(30)24-13-6-22-18-25-17(10-26(18)7-13)15-5-12(3-4-16(15)21)23-19(29)27-8-14(28)9-27/h3-7,10-11,14,28H,8-9H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyKNQBNHMHGDFPEH-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.70
Rot. Bonds4

About propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate

propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate (PubChem CID 118875171) has the molecular formula C20H21FN6O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate
PubChem CID118875171
Molecular FormulaC20H21FN6O4
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Namepropan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate
SMILESCC(C)OC(=O)Nc1cnc2nc(-c3cc(NC(=O)N4CC(O)C4)ccc3F)cn2c1
InChIInChI=1S/C20H21FN6O4/c1-11(2)31-20(30)24-13-6-22-18-25-17(10-26(18)7-13)15-5-12(3-4-16(15)21)23-19(29)27-8-14(28)9-27/h3-7,10-11,14,28H,8-9H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyKNQBNHMHGDFPEH-UHFFFAOYSA-N
XLogP2.70
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate?
The IUPAC name of propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate (CID 118875171) is propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate is CC(C)OC(=O)Nc1cnc2nc(-c3cc(NC(=O)N4CC(O)C4)ccc3F)cn2c1.
What is the InChIKey of propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate?
The InChIKey is KNQBNHMHGDFPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4/c1-11(2)31-20(30)24-13-6-22-18-25-17(10-26(18)7-13)15-5-12(3-4-16(15)21)23-19(29)27-8-14(28)9-27/h3-7,10-11,14,28H,8-9H2,1-2H3,(H,23,29)(H,24,30).
What are the key properties of propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate?
propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate has a molecular weight of 428.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[2-fluoro-5-[(3-hydroxyazetidine-1-carbonyl)amino]phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate is sourced from PubChem (CID 118875171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).