tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate

C22H24ClN5O3 — CID 67197391

IUPACtert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2nc(N)nc3ccc(Cl)cc23)c1
InChIInChI=1S/C22H24ClN5O3/c1-12(25-21(30)31-22(2,3)4)19(29)26-15-7-5-6-13(10-15)18-16-11-14(23)8-9-17(16)27-20(24)28-18/h5-12H,1-4H3,(H,25,30)(H,26,29)(H2,24,27,28)/t12-/m0/s1
InChIKeyLHAPEQWLAXPARO-LBPRGKRZSA-N
MW441.92 g/mol
LogP4.38
Rot. Bonds4

About tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 67197391) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID67197391
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Nametert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2nc(N)nc3ccc(Cl)cc23)c1
InChIInChI=1S/C22H24ClN5O3/c1-12(25-21(30)31-22(2,3)4)19(29)26-15-7-5-6-13(10-15)18-16-11-14(23)8-9-17(16)27-20(24)28-18/h5-12H,1-4H3,(H,25,30)(H,26,29)(H2,24,27,28)/t12-/m0/s1
InChIKeyLHAPEQWLAXPARO-LBPRGKRZSA-N
XLogP4.38
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane
CID 157077346
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N-[3-(2-amino-6-chloroquinazolin-4-yl)phenyl]-1H-indole-7-carboxamide
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tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
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[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
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tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate
CID 141159351
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361858
tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate
CID 58812138

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate (CID 67197391) is tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2nc(N)nc3ccc(Cl)cc23)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LHAPEQWLAXPARO-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-12(25-21(30)31-22(2,3)4)19(29)26-15-7-5-6-13(10-15)18-16-11-14(23)8-9-17(16)27-20(24)28-18/h5-12H,1-4H3,(H,25,30)(H,26,29)(H2,24,27,28)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 441.92 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67197391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).