tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

C28H31ClN6O2 — CID 90413298

IUPACtert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(-c4nc(NCc5cccnc5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C28H31ClN6O2/c1-28(2,3)37-27(36)35-13-9-19(10-14-35)23-15-21-20(8-12-31-26(21)33-23)25-22(29)6-7-24(34-25)32-17-18-5-4-11-30-16-18/h4-8,11-12,15-16,19H,9-10,13-14,17H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyKXRIKELCHCSAOP-UHFFFAOYSA-N
MW519.05 g/mol
LogP6.40
Rot. Bonds5

About tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 90413298) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID90413298
Molecular FormulaC28H31ClN6O2
Molecular Weight519.05 g/mol
Exact Mass518.22
IUPAC Nametert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(-c4nc(NCc5cccnc5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C28H31ClN6O2/c1-28(2,3)37-27(36)35-13-9-19(10-14-35)23-15-21-20(8-12-31-26(21)33-23)25-22(29)6-7-24(34-25)32-17-18-5-4-11-30-16-18/h4-8,11-12,15-16,19H,9-10,13-14,17H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyKXRIKELCHCSAOP-UHFFFAOYSA-N
XLogP6.40
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90413298) is tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(-c4nc(NCc5cccnc5)ccc4Cl)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is KXRIKELCHCSAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-28(2,3)37-27(36)35-13-9-19(10-14-35)23-15-21-20(8-12-31-26(21)33-23)25-22(29)6-7-24(34-25)32-17-18-5-4-11-30-16-18/h4-8,11-12,15-16,19H,9-10,13-14,17H2,1-3H3,(H,31,33)(H,32,34).
What are the key properties of tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 519.05 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-chloro-6-(pyridin-3-ylmethylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90413298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).