tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate

C23H27N5O2 — CID 58919641

IUPACtert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(-c3ccncc3)nc3ccccc23)CC1
InChIInChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)28-14-10-17(11-15-28)25-21-18-6-4-5-7-19(18)26-20(27-21)16-8-12-24-13-9-16/h4-9,12-13,17H,10-11,14-15H2,1-3H3,(H,25,26,27)
InChIKeyJFKPWEMVMDTGBD-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 58919641) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate
PubChem CID58919641
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Nametert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(-c3ccncc3)nc3ccccc23)CC1
InChIInChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)28-14-10-17(11-15-28)25-21-18-6-4-5-7-19(18)26-20(27-21)16-8-12-24-13-9-16/h4-9,12-13,17H,10-11,14-15H2,1-3H3,(H,25,26,27)
InChIKeyJFKPWEMVMDTGBD-UHFFFAOYSA-N
XLogP4.50
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone
CID 133346991
N-(1-propan-2-ylpyrrolidin-3-yl)-2-pyridin-4-ylquinazolin-4-amine
CID 71884718
[(3S)-3-[(2-phenylquinazolin-4-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 97016537
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl 4-(1,3-benzoxazol-2-ylamino)piperidine-1-carboxylate
CID 71629873
N-[1-(2-pyridin-4-ylquinazolin-4-yl)piperidin-4-yl]acetamide
CID 49431018
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 133406969
tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 169259251
tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 44765018
tert-butyl 3-[[2-(2-benzylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 90100853

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate (CID 58919641) is tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(-c3ccncc3)nc3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is JFKPWEMVMDTGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)28-14-10-17(11-15-28)25-21-18-6-4-5-7-19(18)26-20(27-21)16-8-12-24-13-9-16/h4-9,12-13,17H,10-11,14-15H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 58919641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).