tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate

C25H29N5O3 — CID 59373994

IUPACtert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccnc2Oc2ccc(Nc3ccccn3)cc2)C1
InChIInChI=1S/C25H29N5O3/c1-25(2,3)33-24(31)29-19-13-16-30(17-19)21-7-6-15-27-23(21)32-20-11-9-18(10-12-20)28-22-8-4-5-14-26-22/h4-12,14-15,19H,13,16-17H2,1-3H3,(H,26,28)(H,29,31)
InChIKeyWOLGJOQGIGVMFN-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.12
Rot. Bonds6

About tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 59373994) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID59373994
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Nametert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccnc2Oc2ccc(Nc3ccccn3)cc2)C1
InChIInChI=1S/C25H29N5O3/c1-25(2,3)33-24(31)29-19-13-16-30(17-19)21-7-6-15-27-23(21)32-20-11-9-18(10-12-20)28-22-8-4-5-14-26-22/h4-12,14-15,19H,13,16-17H2,1-3H3,(H,26,28)(H,29,31)
InChIKeyWOLGJOQGIGVMFN-UHFFFAOYSA-N
XLogP5.12
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate (CID 59373994) is tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cccnc2Oc2ccc(Nc3ccccn3)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is WOLGJOQGIGVMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-25(2,3)33-24(31)29-19-13-16-30(17-19)21-7-6-15-27-23(21)32-20-11-9-18(10-12-20)28-22-8-4-5-14-26-22/h4-12,14-15,19H,13,16-17H2,1-3H3,(H,26,28)(H,29,31).
What are the key properties of tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 447.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59373994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).