tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine

C41H62N12O6 — CID 157426899

IUPACtert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(Nc2cccnc2N)CC1.Nc1cccnc1N.O=c1[nH]c2ncccc2n1C1CCNCC1
InChIInChI=1S/C15H24N4O2.C11H14N4O.C10H17NO3.C5H7N3/c1-15(2,3)21-14(20)19-9-6-11(7-10-19)18-12-5-4-8-17-13(12)16;16-11-14-10-9(2-1-5-13-10)15(11)8-3-6-12-7-4-8;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;6-4-2-1-3-8-5(4)7/h4-5,8,11,18H,6-7,9-10H2,1-3H3,(H2,16,17);1-2,5,8,12H,3-4,6-7H2,(H,13,14,16);4-7H2,1-3H3;1-3H,6H2,(H2,7,8)
InChIKeyBQBIMVZBEFSHLJ-UHFFFAOYSA-N
MW819.02 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine

tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine (PubChem CID 157426899) has the molecular formula C41H62N12O6 and a molecular weight of 819.02 g/mol. Its IUPAC name is tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine.

Molecular Properties

Compound Nametert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine
PubChem CID157426899
Molecular FormulaC41H62N12O6
Molecular Weight819.02 g/mol
Exact Mass818.49
IUPAC Nametert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(Nc2cccnc2N)CC1.Nc1cccnc1N.O=c1[nH]c2ncccc2n1C1CCNCC1
InChIInChI=1S/C15H24N4O2.C11H14N4O.C10H17NO3.C5H7N3/c1-15(2,3)21-14(20)19-9-6-11(7-10-19)18-12-5-4-8-17-13(12)16;16-11-14-10-9(2-1-5-13-10)15(11)8-3-6-12-7-4-8;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;6-4-2-1-3-8-5(4)7/h4-5,8,11,18H,6-7,9-10H2,1-3H3,(H2,16,17);1-2,5,8,12H,3-4,6-7H2,(H,13,14,16);4-7H2,1-3H3;1-3H,6H2,(H2,7,8)
InChIKeyBQBIMVZBEFSHLJ-UHFFFAOYSA-N
XLogP4.96
TPSA254.73 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 54.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 24885297
methyl 4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 22745299
1-(azepan-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
CID 170742162
tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256
acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 160656647
tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate
CID 172563953
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 125461639
ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
CID 143218186
tert-butyl 4-[3-chloro-5-[5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidine-1-carboxylate
CID 25151971
tert-butyl 4-[2-(2-amino-3-pyridinyl)ethylamino]piperidine-1-carboxylate
CID 68535771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine?
The IUPAC name of tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine (CID 157426899) is tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine.
What is the SMILES notation for tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine?
The canonical SMILES for tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(Nc2cccnc2N)CC1.Nc1cccnc1N.O=c1[nH]c2ncccc2n1C1CCNCC1.
What is the InChIKey of tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine?
The InChIKey is BQBIMVZBEFSHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.C11H14N4O.C10H17NO3.C5H7N3/c1-15(2,3)21-14(20)19-9-6-11(7-10-19)18-12-5-4-8-17-13(12)16;16-11-14-10-9(2-1-5-13-10)15(11)8-3-6-12-7-4-8;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;6-4-2-1-3-8-5(4)7/h4-5,8,11,18H,6-7,9-10H2,1-3H3,(H2,16,17);1-2,5,8,12H,3-4,6-7H2,(H,13,14,16);4-7H2,1-3H3;1-3H,6H2,(H2,7,8).
What are the key properties of tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine?
tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine has a molecular weight of 819.02 g/mol, XLogP of 4.96, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;pyridine-2,3-diamine is sourced from PubChem (CID 157426899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).