[(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium

C22H27N6O2+ — CID 143303213

IUPAC[(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium
SMILESCOc1cccc(Nc2ncnc3cccc(CN4CC[C@@H](N)C(C([NH3+])=O)C4)c23)c1
InChIInChI=1S/C22H26N6O2/c1-30-16-6-3-5-15(10-16)27-22-20-14(4-2-7-19(20)25-13-26-22)11-28-9-8-18(23)17(12-28)21(24)29/h2-7,10,13,17-18H,8-9,11-12,23H2,1H3,(H2,24,29)(H,25,26,27)/p+1/t17?,18-/m1/s1
InChIKeyDXGUEQAMKIQWSQ-QRWMCTBCSA-O
MW407.50 g/mol
LogP1.30
Rot. Bonds6

About [(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium

[(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium (PubChem CID 143303213) has the molecular formula C22H27N6O2+ and a molecular weight of 407.50 g/mol. Its IUPAC name is [(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium.

Molecular Properties

Compound Name[(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium
PubChem CID143303213
Molecular FormulaC22H27N6O2+
Molecular Weight407.50 g/mol
Exact Mass407.22
IUPAC Name[(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium
SMILESCOc1cccc(Nc2ncnc3cccc(CN4CC[C@@H](N)C(C([NH3+])=O)C4)c23)c1
InChIInChI=1S/C22H26N6O2/c1-30-16-6-3-5-15(10-16)27-22-20-14(4-2-7-19(20)25-13-26-22)11-28-9-8-18(23)17(12-28)21(24)29/h2-7,10,13,17-18H,8-9,11-12,23H2,1H3,(H2,24,29)(H,25,26,27)/p+1/t17?,18-/m1/s1
InChIKeyDXGUEQAMKIQWSQ-QRWMCTBCSA-O
XLogP1.30
TPSA121.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 11395795
3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate
CID 87617349
(4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 143077729
5-fluoro-N-(3-methoxyphenyl)quinazolin-4-amine
CID 141103872
(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
CID 11292048
1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 71016631
1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
CID 58147868
(3R,4S)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952654
(3S,4R)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 68688095
(3R,4R)-4-[amino-[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidin-3-ol
CID 69377909
[(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 66952707
7-methoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 21003078

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium?
The IUPAC name of [(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium (CID 143303213) is [(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium.
What is the SMILES notation for [(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium?
The canonical SMILES for [(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium is COc1cccc(Nc2ncnc3cccc(CN4CC[C@@H](N)C(C([NH3+])=O)C4)c23)c1.
What is the InChIKey of [(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium?
The InChIKey is DXGUEQAMKIQWSQ-QRWMCTBCSA-O. The full InChI is InChI=1S/C22H26N6O2/c1-30-16-6-3-5-15(10-16)27-22-20-14(4-2-7-19(20)25-13-26-22)11-28-9-8-18(23)17(12-28)21(24)29/h2-7,10,13,17-18H,8-9,11-12,23H2,1H3,(H2,24,29)(H,25,26,27)/p+1/t17?,18-/m1/s1.
What are the key properties of [(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium?
[(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium has a molecular weight of 407.50 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium is sourced from PubChem (CID 143303213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).