tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate

C17H25ClN6O2 — CID 172736754

IUPACtert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@@H]1CCCN(c2c(Cl)cnc3[nH]cc(N)c23)C1
InChIInChI=1S/C17H25ClN6O2/c1-17(2,3)26-16(25)23-22-10-5-4-6-24(9-10)14-11(18)7-20-15-13(14)12(19)8-21-15/h7-8,10,22H,4-6,9,19H2,1-3H3,(H,20,21)(H,23,25)/t10-/m1/s1
InChIKeyINUNKBJBJQHCLR-SNVBAGLBSA-N
MW380.88 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate

tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate (PubChem CID 172736754) has the molecular formula C17H25ClN6O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate
PubChem CID172736754
Molecular FormulaC17H25ClN6O2
Molecular Weight380.88 g/mol
Exact Mass380.17
IUPAC Nametert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@@H]1CCCN(c2c(Cl)cnc3[nH]cc(N)c23)C1
InChIInChI=1S/C17H25ClN6O2/c1-17(2,3)26-16(25)23-22-10-5-4-6-24(9-10)14-11(18)7-20-15-13(14)12(19)8-21-15/h7-8,10,22H,4-6,9,19H2,1-3H3,(H,20,21)(H,23,25)/t10-/m1/s1
InChIKeyINUNKBJBJQHCLR-SNVBAGLBSA-N
XLogP2.80
TPSA108.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1H-pyrazole-4-carboxylic acid
CID 172688929
[(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 141399736
tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045343
4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-amine;1-(pyridin-2-ylmethyl)pyrazole-4-carboxylic acid
CID 172837747
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67081713
tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate
CID 174754982
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 139392588
tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045494
tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080915
tert-butyl N-[1-(5-amino-7-iodo-1-methylindazol-4-yl)piperidin-3-yl]carbamate
CID 139414082

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate (CID 172736754) is tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate is CC(C)(C)OC(=O)NN[C@@H]1CCCN(c2c(Cl)cnc3[nH]cc(N)c23)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate?
The InChIKey is INUNKBJBJQHCLR-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H25ClN6O2/c1-17(2,3)26-16(25)23-22-10-5-4-6-24(9-10)14-11(18)7-20-15-13(14)12(19)8-21-15/h7-8,10,22H,4-6,9,19H2,1-3H3,(H,20,21)(H,23,25)/t10-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate?
tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate has a molecular weight of 380.88 g/mol, XLogP of 2.80, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate is sourced from PubChem (CID 172736754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).