tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate

C40H45N7O3 — CID 155049693

IUPACtert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCCC[C@H]1C(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/C40H45N7O3/c1-40(2,3)50-39(49)47-23-14-7-5-4-6-11-21-34(47)38(48)44-31-24-29(25-41-26-31)36-45-33-20-15-19-32(28-16-9-8-10-17-28)35(33)37(46-36)43-27-30-18-12-13-22-42-30/h8-10,12-13,15-20,22,24-26,34H,4-7,11,14,21,23,27H2,1-3H3,(H,44,48)(H,43,45,46)/t34-/m0/s1
InChIKeyTWZCVUINJSLARD-UMSFTDKQSA-N
MW671.85 g/mol
LogP8.65
Rot. Bonds7

About tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate

tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate (PubChem CID 155049693) has the molecular formula C40H45N7O3 and a molecular weight of 671.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate
PubChem CID155049693
Molecular FormulaC40H45N7O3
Molecular Weight671.85 g/mol
Exact Mass671.36
IUPAC Nametert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCCC[C@H]1C(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIInChI=1S/C40H45N7O3/c1-40(2,3)50-39(49)47-23-14-7-5-4-6-11-21-34(47)38(48)44-31-24-29(25-41-26-31)36-45-33-20-15-19-32(28-16-9-8-10-17-28)35(33)37(46-36)43-27-30-18-12-13-22-42-30/h8-10,12-13,15-20,22,24-26,34H,4-7,11,14,21,23,27H2,1-3H3,(H,44,48)(H,43,45,46)/t34-/m0/s1
InChIKeyTWZCVUINJSLARD-UMSFTDKQSA-N
XLogP8.65
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.85
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbohydrazide
CID 67055923
2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propanamide
CID 51030081
tert-butyl N-[(E)-2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]ethenyl]sulfonylcarbamate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbaldehyde
CID 160780735
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 156529148
tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155715861
5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride
CID 162252305
4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid
CID 67373093
tert-butyl (2R)-2-[(4-chloro-2-ethoxycarbonyl-5-phenylphenyl)carbamoyl]piperidine-1-carboxylate
CID 69110564
2-(2-ethynyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 122643344
tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
CID 93481126
tert-butyl 2-amino-4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazole-1-carboxylate
CID 122191377

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate (CID 155049693) is tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCCCC[C@H]1C(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate?
The InChIKey is TWZCVUINJSLARD-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H45N7O3/c1-40(2,3)50-39(49)47-23-14-7-5-4-6-11-21-34(47)38(48)44-31-24-29(25-41-26-31)36-45-33-20-15-19-32(28-16-9-8-10-17-28)35(33)37(46-36)43-27-30-18-12-13-22-42-30/h8-10,12-13,15-20,22,24-26,34H,4-7,11,14,21,23,27H2,1-3H3,(H,44,48)(H,43,45,46)/t34-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate?
tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate has a molecular weight of 671.85 g/mol, XLogP of 8.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]carbamoyl]azecane-1-carboxylate is sourced from PubChem (CID 155049693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).