[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate

C20H22ClFN4O3 — CID 91262559

IUPAC[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OC1CN(c2ncnc3c2oc2ccc(Cl)cc23)CC1F)C(C)(C)C
InChIInChI=1S/C20H22ClFN4O3/c1-20(2,3)25(4)19(27)29-15-9-26(8-13(15)22)18-17-16(23-10-24-18)12-7-11(21)5-6-14(12)28-17/h5-7,10,13,15H,8-9H2,1-4H3
InChIKeyWGUUCRYHBDOWNY-UHFFFAOYSA-N
MW420.87 g/mol
LogP4.42
Rot. Bonds2

About [1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate

[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate (PubChem CID 91262559) has the molecular formula C20H22ClFN4O3 and a molecular weight of 420.87 g/mol. Its IUPAC name is [1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
PubChem CID91262559
Molecular FormulaC20H22ClFN4O3
Molecular Weight420.87 g/mol
Exact Mass420.14
IUPAC Name[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OC1CN(c2ncnc3c2oc2ccc(Cl)cc23)CC1F)C(C)(C)C
InChIInChI=1S/C20H22ClFN4O3/c1-20(2,3)25(4)19(27)29-15-9-26(8-13(15)22)18-17-16(23-10-24-18)12-7-11(21)5-6-14(12)28-17/h5-7,10,13,15H,8-9H2,1-4H3
InChIKeyWGUUCRYHBDOWNY-UHFFFAOYSA-N
XLogP4.42
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate?
The IUPAC name of [1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate (CID 91262559) is [1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate is CN(C(=O)OC1CN(c2ncnc3c2oc2ccc(Cl)cc23)CC1F)C(C)(C)C.
What is the InChIKey of [1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate?
The InChIKey is WGUUCRYHBDOWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3/c1-20(2,3)25(4)19(27)29-15-9-26(8-13(15)22)18-17-16(23-10-24-18)12-7-11(21)5-6-14(12)28-17/h5-7,10,13,15H,8-9H2,1-4H3.
What are the key properties of [1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate?
[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate has a molecular weight of 420.87 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 91262559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).