tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate

C29H37N5O4 — CID 123528758

IUPACtert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate
SMILESCOc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCCCCNC(=O)OC(C)(C)C)ncc2c1
InChIInChI=1S/C29H37N5O4/c1-29(2,3)38-28(36)31-15-7-5-6-14-30-27-32-18-21-16-19(8-12-24(21)34-27)23-17-20(9-13-25(23)37-4)26(35)33-22-10-11-22/h8-9,12-13,16-18,22H,5-7,10-11,14-15H2,1-4H3,(H,31,36)(H,33,35)(H,30,32,34)
InChIKeyFQLNHGGNVSHVTN-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.30
Rot. Bonds11

About tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate

tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate (PubChem CID 123528758) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate
PubChem CID123528758
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Nametert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate
SMILESCOc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCCCCNC(=O)OC(C)(C)C)ncc2c1
InChIInChI=1S/C29H37N5O4/c1-29(2,3)38-28(36)31-15-7-5-6-14-30-27-32-18-21-16-19(8-12-24(21)34-27)23-17-20(9-13-25(23)37-4)26(35)33-22-10-11-22/h8-9,12-13,16-18,22H,5-7,10-11,14-15H2,1-4H3,(H,31,36)(H,33,35)(H,30,32,34)
InChIKeyFQLNHGGNVSHVTN-UHFFFAOYSA-N
XLogP5.30
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate with MolForge

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Related Compounds

4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid
CID 123460036
3-(2-aminoquinazolin-6-yl)-N-cyclopropyl-4-methoxybenzamide
CID 58829959
N-cyclopropyl-3-[2-[2-(ethylamino)ethylamino]quinazolin-6-yl]-4-methylbenzamide
CID 71273125
N-cyclopropyl-4-methyl-3-[2-[2-(propan-2-ylamino)ethylamino]quinazolin-6-yl]benzamide
CID 58829322
tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 58829804
tert-butyl N-[2-[[6-[2-(cyclopropylcarbamoyl)-5-methyl-4-pyridinyl]quinazolin-2-yl]amino]-2-methylpropyl]carbamate
CID 58829430
N-cyclopropyl-4-methyl-3-[2-[[(2R)-pyrrolidin-2-yl]methylamino]quinazolin-6-yl]benzamide
CID 58829680
N-cyclopropyl-3-[2-[5-(ethylamino)pentan-2-ylamino]quinazolin-6-yl]-4-methylbenzamide
CID 71273123
N-cyclopropyl-4-methyl-3-[2-[(1-methylpyrrolidin-2-yl)methylamino]quinazolin-6-yl]benzamide
CID 69461402
N-cyclopentyl-4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinazolin-6-yl]benzamide
CID 58829888
4-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 71268473
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate (CID 123528758) is tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate is COc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCCCCNC(=O)OC(C)(C)C)ncc2c1.
What is the InChIKey of tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate?
The InChIKey is FQLNHGGNVSHVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-29(2,3)38-28(36)31-15-7-5-6-14-30-27-32-18-21-16-19(8-12-24(21)34-27)23-17-20(9-13-25(23)37-4)26(35)33-22-10-11-22/h8-9,12-13,16-18,22H,5-7,10-11,14-15H2,1-4H3,(H,31,36)(H,33,35)(H,30,32,34).
What are the key properties of tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate?
tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate has a molecular weight of 519.65 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate is sourced from PubChem (CID 123528758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).