tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate

C26H29InN6O3 — CID 140521839

IUPACtert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc2ncnc(NC3=CC=N[In]3Cc3ccccc3)c2c1
InChIInChI=1S/C19H22N6O3.C7H7.In/c1-19(2,3)28-18(27)22-10-7-16(26)25-13-5-6-15-14(11-13)17(24-12-23-15)21-9-4-8-20;1-7-5-3-2-4-6-7;/h4-6,8,11-12H,7,10H2,1-3H3,(H,22,27)(H,25,26)(H,21,23,24);2-6H,1H2;/q-1;;+1
InChIKeyXEAYCNPPQDPFPJ-UHFFFAOYSA-N
MW588.38 g/mol
LogP4.18
Rot. Bonds8

About tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate (PubChem CID 140521839) has the molecular formula C26H29InN6O3 and a molecular weight of 588.38 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate
PubChem CID140521839
Molecular FormulaC26H29InN6O3
Molecular Weight588.38 g/mol
Exact Mass588.13
IUPAC Nametert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc2ncnc(NC3=CC=N[In]3Cc3ccccc3)c2c1
InChIInChI=1S/C19H22N6O3.C7H7.In/c1-19(2,3)28-18(27)22-10-7-16(26)25-13-5-6-15-14(11-13)17(24-12-23-15)21-9-4-8-20;1-7-5-3-2-4-6-7;/h4-6,8,11-12H,7,10H2,1-3H3,(H,22,27)(H,25,26)(H,21,23,24);2-6H,1H2;/q-1;;+1
InChIKeyXEAYCNPPQDPFPJ-UHFFFAOYSA-N
XLogP4.18
TPSA117.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.38
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate
CID 86617510
N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide
CID 69463534
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]carbamate
CID 9210708
(2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid
CID 46937083
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920539
tert-butyl N-[3-[4-(furan-2-carbonylamino)anilino]-3-oxopropyl]carbamate
CID 42014589
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide
CID 67334945
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
CID 58664815
tert-butyl N-[3-[4-[[2-(2-methoxyphenoxy)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919901

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate (CID 140521839) is tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc2ncnc(NC3=CC=N[In]3Cc3ccccc3)c2c1.
What is the InChIKey of tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is XEAYCNPPQDPFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3.C7H7.In/c1-19(2,3)28-18(27)22-10-7-16(26)25-13-5-6-15-14(11-13)17(24-12-23-15)21-9-4-8-20;1-7-5-3-2-4-6-7;/h4-6,8,11-12H,7,10H2,1-3H3,(H,22,27)(H,25,26)(H,21,23,24);2-6H,1H2;/q-1;;+1.
What are the key properties of tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 588.38 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 140521839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).