methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate

C27H22FN5O2 — CID 87315323

IUPACmethyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate
SMILESCOC(=O)N(F)Cc1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1
InChIInChI=1S/C27H22FN5O2/c1-35-26(34)33(28)16-18-4-6-19(7-5-18)21-14-30-25-31-15-24(32(25)17-21)27(10-11-27)22-8-9-23-20(13-22)3-2-12-29-23/h2-9,12-15,17H,10-11,16H2,1H3
InChIKeyKZBSAHRDSUQUDL-UHFFFAOYSA-N
MW467.50 g/mol
LogP5.48
Rot. Bonds5

About methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate

methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate (PubChem CID 87315323) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate
PubChem CID87315323
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Namemethyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate
SMILESCOC(=O)N(F)Cc1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1
InChIInChI=1S/C27H22FN5O2/c1-35-26(34)33(28)16-18-4-6-19(7-5-18)21-14-30-25-31-15-24(32(25)17-21)27(10-11-27)22-8-9-23-20(13-22)3-2-12-29-23/h2-9,12-15,17H,10-11,16H2,1H3
InChIKeyKZBSAHRDSUQUDL-UHFFFAOYSA-N
XLogP5.48
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate (CID 87315323) is methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate is COC(=O)N(F)Cc1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1.
What is the InChIKey of methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate?
The InChIKey is KZBSAHRDSUQUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-35-26(34)33(28)16-18-4-6-19(7-5-18)21-14-30-25-31-15-24(32(25)17-21)27(10-11-27)22-8-9-23-20(13-22)3-2-12-29-23/h2-9,12-15,17H,10-11,16H2,1H3.
What are the key properties of methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate?
methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate has a molecular weight of 467.50 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 87315323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).