tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid

C20H22FN5O3 — CID 139556743

IUPACtert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](c1nc2c(F)cccc2c(=O)n1-c1ccn[nH]1)C1CC1
InChIInChI=1S/C20H22FN5O3/c1-20(2,3)26(19(28)29)16(11-7-8-11)17-23-15-12(5-4-6-13(15)21)18(27)25(17)14-9-10-22-24-14/h4-6,9-11,16H,7-8H2,1-3H3,(H,22,24)(H,28,29)/t16-/m0/s1
InChIKeyQZVJPVBKLAONTJ-INIZCTEOSA-N
MW399.43 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid

tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid (PubChem CID 139556743) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid
PubChem CID139556743
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Nametert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](c1nc2c(F)cccc2c(=O)n1-c1ccn[nH]1)C1CC1
InChIInChI=1S/C20H22FN5O3/c1-20(2,3)26(19(28)29)16(11-7-8-11)17-23-15-12(5-4-6-13(15)21)18(27)25(17)14-9-10-22-24-14/h4-6,9-11,16H,7-8H2,1-3H3,(H,22,24)(H,28,29)/t16-/m0/s1
InChIKeyQZVJPVBKLAONTJ-INIZCTEOSA-N
XLogP3.48
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid
CID 118575953
tert-butyl-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid
CID 118276359
tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
CID 139556617
1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
CID 118576203
2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118575462
tert-butyl-[(1S)-1-[8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571662
2-[(1S)-1-aminoethyl]-8-fluoro-3-phenylquinazolin-4-one
CID 90233110
tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235481
tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571786
2-[(1S)-1-aminoethyl]-7-chloro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575859
2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)quinazolin-4-one
CID 118575783
2-(1-aminoethyl)-5,7-difluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575704

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid (CID 139556743) is tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](c1nc2c(F)cccc2c(=O)n1-c1ccn[nH]1)C1CC1.
What is the InChIKey of tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid?
The InChIKey is QZVJPVBKLAONTJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-20(2,3)26(19(28)29)16(11-7-8-11)17-23-15-12(5-4-6-13(15)21)18(27)25(17)14-9-10-22-24-14/h4-6,9-11,16H,7-8H2,1-3H3,(H,22,24)(H,28,29)/t16-/m0/s1.
What are the key properties of tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid?
tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid has a molecular weight of 399.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(S)-cyclopropyl-[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 139556743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).