tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate

C30H37N5O3 — CID 58829804

IUPACtert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCC3CCCCN3C(=O)OC(C)(C)C)ncc2c1
InChIInChI=1S/C30H37N5O3/c1-19-8-9-21(27(36)33-23-11-12-23)16-25(19)20-10-13-26-22(15-20)17-31-28(34-26)32-18-24-7-5-6-14-35(24)29(37)38-30(2,3)4/h8-10,13,15-17,23-24H,5-7,11-12,14,18H2,1-4H3,(H,33,36)(H,31,32,34)
InChIKeyGZTUWJIGTXNOMP-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58829804) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID58829804
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Nametert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCC3CCCCN3C(=O)OC(C)(C)C)ncc2c1
InChIInChI=1S/C30H37N5O3/c1-19-8-9-21(27(36)33-23-11-12-23)16-25(19)20-10-13-26-22(15-20)17-31-28(34-26)32-18-24-7-5-6-14-35(24)29(37)38-30(2,3)4/h8-10,13,15-17,23-24H,5-7,11-12,14,18H2,1-4H3,(H,33,36)(H,31,32,34)
InChIKeyGZTUWJIGTXNOMP-UHFFFAOYSA-N
XLogP5.70
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-cyclopropyl-4-methyl-3-[2-[(1-methylpyrrolidin-2-yl)methylamino]quinazolin-6-yl]benzamide
CID 69461402
N-cyclopropyl-4-methyl-3-[2-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methylamino]quinazolin-6-yl]benzamide
CID 58829618
N-cyclopropyl-4-methyl-3-[2-[[(2R)-pyrrolidin-2-yl]methylamino]quinazolin-6-yl]benzamide
CID 58829680
N-cyclopropyl-4-methyl-3-[2-[2-(propan-2-ylamino)ethylamino]quinazolin-6-yl]benzamide
CID 58829322
N-cyclopropyl-3-[2-[2-(ethylamino)ethylamino]quinazolin-6-yl]-4-methylbenzamide
CID 71273125
4-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 71268473
tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
CID 161106322
tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate
CID 123528758
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889
N-cyclopropyl-3-[2-[5-(ethylamino)pentan-2-ylamino]quinazolin-6-yl]-4-methylbenzamide
CID 71273123
N-cyclopropyl-3-[2-[(dimethylamino)methyl]quinazolin-6-yl]-4-methylbenzamide
CID 71211058
tert-butyl 2-[[(4-chloropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 58829804) is tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate is Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCC3CCCCN3C(=O)OC(C)(C)C)ncc2c1.
What is the InChIKey of tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is GZTUWJIGTXNOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-19-8-9-21(27(36)33-23-11-12-23)16-25(19)20-10-13-26-22(15-20)17-31-28(34-26)32-18-24-7-5-6-14-35(24)29(37)38-30(2,3)4/h8-10,13,15-17,23-24H,5-7,11-12,14,18H2,1-4H3,(H,33,36)(H,31,32,34).
What are the key properties of tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 515.66 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58829804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).