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

C20H22ClFN4O3 — CID 59825240

IUPACtert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CN(c2ncnc3c2oc2ccc(Cl)cc23)CC1F
InChIInChI=1S/C20H22ClFN4O3/c1-20(2,3)29-19(27)25(4)14-9-26(8-13(14)22)18-17-16(23-10-24-18)12-7-11(21)5-6-15(12)28-17/h5-7,10,13-14H,8-9H2,1-4H3
InChIKeySEJZRVRBBWXAGB-UHFFFAOYSA-N
MW420.87 g/mol
LogP4.42
Rot. Bonds2

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

tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 59825240) has the molecular formula C20H22ClFN4O3 and a molecular weight of 420.87 g/mol. Its IUPAC name is tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate
PubChem CID59825240
Molecular FormulaC20H22ClFN4O3
Molecular Weight420.87 g/mol
Exact Mass420.14
IUPAC Nametert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CN(c2ncnc3c2oc2ccc(Cl)cc23)CC1F
InChIInChI=1S/C20H22ClFN4O3/c1-20(2,3)29-19(27)25(4)14-9-26(8-13(14)22)18-17-16(23-10-24-18)12-7-11(21)5-6-15(12)28-17/h5-7,10,13-14H,8-9H2,1-4H3
InChIKeySEJZRVRBBWXAGB-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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Related Compounds

[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 91262559
8-chloro-4-(3-methylazetidin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 71201273
8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 11638468
8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 141392137
tert-butyl N-[[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 133300884
tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 168978496
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 53476461
8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 59830140
N-[8-chloro-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]acetamide
CID 24758547
[(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate
CID 69153381
tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate
CID 123852506
[(3R)-1-(7-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 69107873

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate (CID 59825240) is tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CN(c2ncnc3c2oc2ccc(Cl)cc23)CC1F.
What is the InChIKey of tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is SEJZRVRBBWXAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3/c1-20(2,3)29-19(27)25(4)14-9-26(8-13(14)22)18-17-16(23-10-24-18)12-7-11(21)5-6-15(12)28-17/h5-7,10,13-14H,8-9H2,1-4H3.
What are the key properties of tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-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 tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 59825240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).